subtilisin / sporulation resulting in formation of a cellular spore / serine-type endopeptidase activity / proteolysis / extracellular region / metal ion binding 類似検索 - 分子機能
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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実験情報
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実験
実験
手法: X線回折 / 使用した結晶の数: 1
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試料調製
結晶
マシュー密度: 2.2 Å3/Da / 溶媒含有率: 45 % / 解説: NONE
結晶化
pH: 7.5 詳細: 33% PEG 3350, 100 MM AMMONIUM SULFATE, 0.1 M TRIS PH 7.5
解像度: 1.55→47.37 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.967 / SU B: 1.299 / SU ML: 0.045 / 交差検証法: THROUGHOUT / ESU R: 0.064 / ESU R Free: 0.063 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THERE IS COMPLETE ELECTRON DENSITY FOR THE RING OF THE BIPYRIDINE ADJACENT TO CYS217 AT A CONTOUR LEVEL OF 1 RMSD, AND FOR THE SECOND RING ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THERE IS COMPLETE ELECTRON DENSITY FOR THE RING OF THE BIPYRIDINE ADJACENT TO CYS217 AT A CONTOUR LEVEL OF 1 RMSD, AND FOR THE SECOND RING AT 0.7 RSMD, WITH THE BIPYRIDINE MODELLED AT AN OCCUPANCY OF 0.5. THERE IS ADDITIONAL PLANAR SHAPED DENSITY, WHICH HAS BEEN UNABLE TO BE MODELLED, BETWEEN CYS217 AND HIS64. THE NICKEL ION AND COORDINATED WATERS HAVE BEEN MODELLED AT AN OCCUPANCY OF 0.5. THERE ARE 2 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.
Rfactor
反射数
%反射
Selection details
Rfree
0.15442
1805
5.1 %
RANDOM
Rwork
0.13492
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obs
0.13594
33500
99.79 %
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溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK