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.: 443 / Source method: isolated from a natural source / Formula: H2O
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Details
Sequence details
SEQUENCE IS SAME FOR DEPOSITED COORDINATES BUT NUMBERING IS NON- CONTIGUOUS AS IT IS BASED ON ...SEQUENCE IS SAME FOR DEPOSITED COORDINATES 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: 2.25 Å3/Da / Density % sol: 45 % / Description: NONE
Crystal grow
Details: 9% PEG 3350, 50 MM AMMONIUM SULFATE, 0.1 M BIS-TRIS PH 5.5
Resolution: 1.1→47.34 Å / Cor.coef. Fo:Fc: 0.986 / Cor.coef. Fo:Fc free: 0.985 / SU B: 0.309 / SU ML: 0.007 / Cross valid method: THROUGHOUT / ESU R: 0.017 / ESU R Free: 0.017 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 4-VINYLPHENYL METHANESULFONYL IS MODELLED WITH THE C ATOMS AT AN OCCUPANCY OF 0.5 AND THE SULFONYL GROUP AT AN OCCUPANCY OF 0.75. THE SIDE ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 4-VINYLPHENYL METHANESULFONYL IS MODELLED WITH THE C ATOMS AT AN OCCUPANCY OF 0.5 AND THE SULFONYL GROUP AT AN OCCUPANCY OF 0.75. THE SIDE CHAIN OF HIS64 IS MODELLED WITH A SECOND ORIENTATION AT OCCUPANCY 0.15 BECAUSE THERE IS DIFFERENCE DENSITY IN THAT REGION IN AN FO-FC MAP IF THE SECOND CONFORMATION IS OMITTED. THERE IS UNMODELLED ELECTRON DENSITY BETWEEN THE SIDE CHAINS OF ASN155, PHE189 AND ASN218. THERE ARE 2 REGIONS OF UNMODELLED DENSITY EITHER SIDE OF THE SIDE CHAIN OF SER56, NEAR THE SIDE CHAINS OF GLU54 AND THR57. THERE IS UNMODELLED DENSITY AROUND ARG275, WHICH IS PARTIALLY OCCUPIED. THERE IS ONLY ONE CA ION, ALTHOUGH THE GENERAL ANNOTATION FOR UNIPROT ENTRY P29600 COMMENTS THAT 2 CALCIUM IONS BIND PER SUBUNIT.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.0877
4790
5 %
RANDOM
Rwork
0.0764
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obs
0.07697
91447
97.78 %
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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