566 74 9750 6 28279 document 9750 basic_utils.cpp text/x-c 466d487c8d5dbddf216c9f5b46db8a3e MD5 10537 2018-10-30 14:31:52 https://researchdata.bath.ac.uk/566/1/basic_utils.cpp 566 1 1 text/x-c other Code file of basic utilities such as typical #includes and random number generation. en public cc_mit

basic_utils.cpp

code 9751 5 28281 document 9751 basic_utils.h text/x-c cff135e48141a127f8873ba46bf5579b MD5 4733 2018-10-30 14:32:01 https://researchdata.bath.ac.uk/566/2/basic_utils.h 566 2 2 text/x-c other Header file of basic utilities such as typical #includes and random number generation. en public cc_mit

basic_utils.h

code 9754 5 28287 document 9754 PDBobject.cpp text/x-c dc24f263a36dd861cd327369edcd8ae3 MD5 130416 2018-10-30 14:32:12 https://researchdata.bath.ac.uk/566/5/PDBobject.cpp 566 5 5 text/x-c other Code file for the objects which govern the physical structure taken from the pdb file input and search for constraints as well as writing out their properties. en public cc_mit

PDBobject.cpp

code 9755 5 28289 document 9755 PDBobject.h text/x-c 4cbccb3af9749e332bcc97ad48f92a9c MD5 18071 2018-10-30 14:32:14 https://researchdata.bath.ac.uk/566/6/PDBobject.h 566 6 6 text/x-c other Header file for the objects which govern the physical structure taken from the pdb file input and search for constraints as well as writing out their properties. en public cc_mit

PDBobject.h

code 9758 5 28295 document 9758 SBFIRST.cpp text/x-c 714481756b396f2d463a9db5d3dbe1a5 MD5 2087 2018-10-30 14:32:28 https://researchdata.bath.ac.uk/566/9/SBFIRST.cpp 566 9 9 text/x-c other Main code file for SBFIRST constraint generation program en public cc_mit

SBFIRST.cpp

code 9760 5 28299 document 9760 Vectors.cpp text/x-c ad248b56cb34925d4c13f426a80a78a2 MD5 5120 2018-10-30 14:32:38 https://researchdata.bath.ac.uk/566/11/Vectors.cpp 566 11 11 text/x-c other Code file for a cartesian xyz vector class en public cc_mit

Vectors.cpp

code 9761 5 28301 document 9761 Vectors.h text/x-c e147488a56fbd35e21971e53d6cf4a64 MD5 1348 2018-10-30 14:32:40 https://researchdata.bath.ac.uk/566/12/Vectors.h 566 12 12 text/x-c other Header file for a cartesian xyz vector class en public cc_mit

Vectors.h

code 9763 3 28310 document 9763 1a59.pdb text/plain d3453a8719d78455b7ad30fe8b107229 MD5 487618 2018-10-30 14:34:41 https://researchdata.bath.ac.uk/566/13/1a59.pdb 566 13 13 text/plain other 1a59.pdb taken from the RCSB, hydrogenated with the web client MolProbity, and renumbered for continuity as used in the publication. en public cc_by

1a59.pdb

data 9764 3 28312 document 9764 1aj8.pdb text/plain 5deec894f6c4e2ba67c6bb955471af72 MD5 1009934 2018-10-30 14:35:13 https://researchdata.bath.ac.uk/566/14/1aj8.pdb 566 14 14 text/plain other 1aj8.pdb taken from the RCSB, hydrogenated with the web client MolProbity, and renumbered for continuity as used in the publication. en public cc_by

1aj8.pdb

data 9765 3 28314 document 9765 1iom.pdb text/plain 380e4e8ea78cced387a989a6742b2b68 MD5 507194 2018-10-30 14:35:16 https://researchdata.bath.ac.uk/566/15/1iom.pdb 566 15 15 text/plain other 1iom.pdb taken from the RCSB, hydrogenated with the web client MolProbity, and renumbered for continuity as used in the publication. en public cc_by

1iom.pdb

data 9766 3 28316 document 9766 1ixe.pdb text/plain 7a7c022cb819726bab502ce4acf82a89 MD5 1945178 2018-10-30 14:35:19 https://researchdata.bath.ac.uk/566/16/1ixe.pdb 566 16 16 text/plain other 1ixe.pdb taken from the RCSB, hydrogenated with the web client MolProbity, and renumbered for continuity as used in the publication. en public cc_by

1ixe.pdb

data 9767 3 28318 document 9767 1o7x.pdb text/plain d14a4b50b834177ccd5abf13d93b3622 MD5 1970398 2018-10-30 14:35:22 https://researchdata.bath.ac.uk/566/17/1o7x.pdb 566 17 17 text/plain other 1o7x.pdb taken from the RCSB, hydrogenated with the web client MolProbity, and renumbered for continuity as used in the publication. en public cc_by

1o7x.pdb

data 9768 3 28320 document 9768 2c6x.pdb text/plain e2456e142128cb01feb0b12081311d78 MD5 1904428 2018-10-30 14:35:25 https://researchdata.bath.ac.uk/566/18/2c6x.pdb 566 18 18 text/plain other 2c6x.pdb taken from the RCSB, hydrogenated with the web client MolProbity, and renumbered for continuity as used in the publication. en public cc_by

2c6x.pdb

data 9769 3 28322 document 9769 2cts.pdb text/plain 942e030770f8f0ec14e21a5cca3669df MD5 594750 2018-10-30 14:35:27 https://researchdata.bath.ac.uk/566/19/2cts.pdb 566 19 19 text/plain other 2cts.pdb taken from the RCSB, hydrogenated with the web client MolProbity, and renumbered for continuity as used in the publication. en public cc_by

2cts.pdb

data 9770 3 28324 document 9770 2ibp.pdb text/plain 26e856e9f4bec98fdd3ceecc7bef982b MD5 1115811 2018-10-30 14:35:30 https://researchdata.bath.ac.uk/566/20/2ibp.pdb 566 20 20 text/plain other 2ibp.pdb taken from the RCSB, hydrogenated with the web client MolProbity, and renumbered for continuity as used in the publication. en public cc_by

2ibp.pdb

data 9771 3 28326 document 9771 2ifc.pdb text/plain 1ca462c579241e6f4cd9038514ddb206 MD5 2024260 2018-10-30 14:35:32 https://researchdata.bath.ac.uk/566/21/2ifc.pdb 566 21 21 text/plain other 2ifc.pdb taken from the RCSB, hydrogenated with the web client MolProbity, and renumbered for continuity as used in the publication. en public cc_by

2ifc.pdb

data 9772 3 28328 document 9772 2r9e.pdb text/plain f43c6ef6dda7b9c92d936afcd1c47471 MD5 2007284 2018-10-30 14:35:33 https://researchdata.bath.ac.uk/566/22/2r9e.pdb 566 22 22 text/plain other 2r9e.pdb taken from the RCSB, hydrogenated with the web client MolProbity, and renumbered for continuity as used in the publication. en public cc_by

2r9e.pdb

data 9773 3 28330 document 9773 3enj.pdb text/plain 4d0b6b037cada04367ae85a5cbddaae1 MD5 621543 2018-10-30 14:35:36 https://researchdata.bath.ac.uk/566/23/3enj.pdb 566 23 23 text/plain other 3enj.pdb taken from the RCSB, hydrogenated with the web client MolProbity, and renumbered for continuity as used in the publication. en public cc_by

3enj.pdb

data 9774 4 28352 document 9774 makeSB.sh text/plain 3dbca6e8dca21517328150c0e87b7e5b MD5 165 2018-10-31 14:33:54 https://researchdata.bath.ac.uk/566/24/makeSB.sh 566 24 24 text/plain other Primitive make file for the constraint generation program en public cc_mit

makeSB.sh

code archive 6340 disk0/00/00/05/66 2019-07-26 13:49:58 2024-07-18 12:31:47 2019-07-26 13:49:58 data_collection show Mcmanus Tom T.J.McManus@bath.ac.uk 0000-0002-2360-1066 University of Bath TRUE Wells Stephen S.A.Wells@bath.ac.uk 0000-0002-3920-3644 University of Bath FALSE BS0010 BY0050 BY0080 BY0100 BY0130 dept_chem_eng dept_physics A packaged software for use in salt bridge analysis in protein stability and rigidity. Reads in a hydrogenated and uniquely atomically numbered pdb file and provides constraint files "cov.in" "hbonds.in" and "hphobes.in" - for use with the FIRST softwares rigidity analysis suite - that correctly handle salt bridges and strong polar interactions within the structure. Also included are the hydrogenated and formatted pdb files of a variety of thermophilic citrate synthase structures as used in the work for the publication "Salt bridge impact on global rigidity and thermostability in thermophilic citrate synthase" by this dataset's authors. 2019-06-20 University of Bath public RightsHolder University of Bath University of Bath https://doi.org/10.13039/501100000835 University of Bath studentship ClusterVision ClusterVision HPC scholarship European Research Council https://doi.org/10.13039/501100000781 648283 GROWMOF – Modelling of MOF Self-Assembly, Crystal Growth and Thin Film Formation The .pdb files were taken from the RCSB PDB. The code files were written entirely in house unless otherwise commented and referenced within the code. The .pdb files were hydrogenated with the web service Molprobity and renumbered by opening in a visualisation software such as Pymol or Avogadro and saving new unique atomic numbering, as Molprobity provides all new hydrogens with a serial number of 0. en 1 10.15125/BATH-00566 https://doi.org/10.1088/1478-3975/ab2b5c pub open