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.: 294 / Source method: isolated from a natural source / Formula: H2O
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Details
Sequence details
SEQUENCE IS SAME FOR DEPOSITED COORDINATES, APART FROM LEU217 WHICH IS MUTATED TO CYS, BUT ...SEQUENCE IS SAME FOR DEPOSITED COORDINATES, APART FROM LEU217 WHICH IS MUTATED TO CYS, BUT NUMBERING IS NON- CONTIGUOUS AS IT IS BASED ON ALIGNMENT TO AN HOMOLOGOUS SECTION OF UNIPROT SEQUENCE P00782 FOR SUBTILISIN BPN' FROM BACILLUS AMYLOLIQUEFACIENS, RESIDUES 108 TO 382. THUS THERE ARE NO RESIDUES 36, 58, 158-159 OR 163-164.
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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: 2.2 Å3/Da / Density % sol: 45 % / Description: NONE
Crystal grow
pH: 8.5 Details: 25% PEG 3350, 100 MM AMMONIUM SULPHATE, 0.1 M BIS TRIS PROPANE PH 8.5
Resolution: 1.1→47.26 Å / Cor.coef. Fo:Fc: 0.984 / Cor.coef. Fo:Fc free: 0.982 / SU B: 0.724 / SU ML: 0.015 / Cross valid method: THROUGHOUT / ESU R: 0.022 / ESU R Free: 0.022 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THERE IS 2FO-FC DENSITY FOR THE BIPYRIDINE MODELLED AT AN OCCUPANCY OF 0.5, WHICH IS COMPLETE AT CONTOUR LEVELS OF 0.45 E A-3 AND 0.28 E A- ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THERE IS 2FO-FC DENSITY FOR THE BIPYRIDINE MODELLED AT AN OCCUPANCY OF 0.5, WHICH IS COMPLETE AT CONTOUR LEVELS OF 0.45 E A-3 AND 0.28 E A-3 FOR THE RINGS PROXIMAL AND DISTAL TO CYS217 RESPECTIVELY. THERE ARE 2 REGIONS OF POSITIVE FO-FC DENSITY CLOSE TO THE BIPYRIDINE, WHICH CANNOT BE MODELLED, ONE PARTIALLY OVERLAPPING THE PROXIMAL RING, AND ANOTHER NEAR CYS217 BUT ORIENTED TOWARDS OH TYR209.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.12263
4841
5 %
RANDOM
Rwork
0.10868
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obs
0.10939
92832
99.82 %
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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