subtilisin / sporulation resulting in formation of a cellular spore / serine-type endopeptidase activity / proteolysis / extracellular region / metal ion binding Similarity search - Function
Mass: 18.015 Da / Num. of mol.: 348 / Source method: isolated from a natural source / Formula: H2O
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Details
Sequence details
SEQUENCE IS SAME FOR DEPOSITED COORDINATES, APART FROM LEU 217 WHICH IS MUTATED TO CYS, BUT ...SEQUENCE IS SAME FOR DEPOSITED COORDINATES, APART FROM LEU 217 WHICH IS MUTATED TO CYS, BUT NUMBERING IS NON- CONTIGUOUS AS IT IS BASED ON ALIGNMENT TO HOMOLOGOUS SECTION OF UNIPROT SEQUENCE P00782 FOR SUBTILISIN BPN' FROM BACILLUS AMYLOLIQUEFACIENS, RESIDUES 108 TO 382. THUS THERE ARE NO RESIDUES 37, 58 OR 159-162.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.25 Å3/Da / Density % sol: 45 % / Description: NONE
Crystal grow
Details: 15% PEG 3350, 75 MM AMMONIUM SULPHATE, 0.1 M BIS TRIS PH 5.5
Resolution: 1.15→47.33 Å / Cor.coef. Fo:Fc: 0.984 / Cor.coef. Fo:Fc free: 0.981 / SU B: 0.77 / SU ML: 0.016 / Cross valid method: THROUGHOUT / ESU R: 0.025 / ESU R Free: 0.025 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THERE IS COMPLETE ELECTRON DENSITY FOR THE RING OF THE BIPYRIDINE ADJACENT TO CYS217, BUT INCOMPLETE DENSITY FOR THE SECOND RING, WITH THE ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THERE IS COMPLETE ELECTRON DENSITY FOR THE RING OF THE BIPYRIDINE ADJACENT TO CYS217, BUT INCOMPLETE DENSITY FOR THE SECOND RING, WITH THE BIPYRIDINE AT AN OCCUPANCY OF 0.7. THERE IS ADDITIONAL PLANAR SHAPED DENSITY, WHICH HAS BEEN UNABLE TO BE MODELLED, BETWEEN CYS217 AND HIS64. ASN155 CONFORMATION A HAS EXTRA UNMODELLED DENSITY FOR A COVALENTLY ATTACHED MOIETY WHICH HAS NOT BEEN ABLE TO BE ASSIGNED. THERE ARE FURTHER REGIONS OF UNMODELLED DENSITY, BETWEEN THE SIDE CHAINS OF ASN155, PHE189 AND ASN218, AND BETWEEN THE SIDE CHAINS OF SER56, THR57 AND GLN59. THERE IS ONLY ONE CA ION, ALTHOUGH THE GENERAL ANNOTATION FOR UNIPROT ENTRY P29600 COMMENTS THAT 2 CALCIUM IONS BIND PER SUBUNIT. THE BIPYRIDINE IS MODELLED WITH BOTH N ATOMS OF THE RINGS POINTING IN ONE DIRECTION, BUT THE RING DISTAL TO CYS217 IS FREE TO ROTATE AROUND THE BOND BETWEEN THE RINGS, THEREFORE SOME CONFORMATIONS WILL EXIST FOR WHICH THE N ATOMS ARE SITUATED ON OPPOSING SIDES OF THE RINGS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.12092
4194
5 %
RANDOM
Rwork
0.10439
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obs
0.10524
79361
96.82 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK