モノクロメーター: Double crystal monochromator / プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 0.9792 Å / 相対比: 1
反射
解像度: 2.3→29.54 Å / Num. obs: 14896 / % possible obs: 99.6 % / 冗長度: 7.4 % / Biso Wilson estimate: 32.531 Å2 / Rmerge(I) obs: 0.22 / Rsym value: 0.22 / Net I/σ(I): 10.2
反射 シェル
Rmerge(I) obs: 0.013 / Diffraction-ID: 1
解像度 (Å)
冗長度 (%)
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
2.3-2.36
7.4
1.8
8211
1103
1.252
99
2.36-2.42
7.5
2.2
7917
1061
1.057
99.7
2.42-2.49
7.5
2.3
7638
1022
0.968
99.4
2.49-2.57
7.4
2.7
7293
979
0.825
99.4
2.57-2.66
7.4
3.3
7281
984
0.684
99.4
2.66-2.75
7.4
3.8
6834
924
0.588
99.5
2.75-2.85
7.5
4.2
6886
922
0.532
99.9
2.85-2.97
7.4
5.4
6442
868
0.402
99.6
2.97-3.1
7.5
7.1
6288
843
0.327
99.5
3.1-3.25
7.4
8.8
5881
796
0.257
99.7
3.25-3.43
7.4
11.6
5776
783
0.191
99.8
3.43-3.64
7.4
15.5
5313
722
0.142
99.8
3.64-3.89
7.3
18.4
5014
684
0.118
99.8
3.89-4.2
7.3
21.4
4775
657
0.099
99.8
4.2-4.6
7.3
25.8
4239
583
0.082
99.8
4.6-5.14
7.2
27.3
3994
551
0.074
99.9
5.14-5.94
7.1
22.2
3459
485
0.095
99.9
5.94-7.27
7.1
21.8
2902
410
0.103
99.9
7.27-10.29
6.8
31
2275
334
0.069
99.9
10.29-29.54
6.3
37.5
1160
185
0.056
95.8
-
位相決定
位相決定
手法: 単波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
5.5.0053
精密化
PHENIX
精密化
SHELX
位相決定
MolProbity
3beta29
モデル構築
SCALA
3.2.5
データスケーリング
PDB_EXTRACT
3.006
データ抽出
MOSFLM
データ削減
SHELXD
位相決定
autoSHARP
位相決定
精密化
構造決定の手法: 単波長異常分散 / 解像度: 2.3→29.54 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.946 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 11.04 / SU ML: 0.122 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.212 / ESU R Free: 0.177 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 3. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 3. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 4. TWO ZINC IONS HAVE BEEN MODELED AT THE PUTATIVE ACTIVE SITE BASED ON AN X-RAY FLUORESCENCE EXCITATION SCAN SPECTRUM AND ANOMALOUS DIFFERENCE FOURIER PEAKS. 5. AN UNIDENTIFIED LIGAND (UNL) HAS BEEN MODELED AT THE PUTATIVE ACTIVE SITE COORDINATING THE ZINC SITES. 6. ACETATE (ACT) AND GLYCEROL (GOL) FROM THE CRYSTALLIZATION/ CRYOPROTECTANT SOLUTIONS HAVE BEEN MODELED INTO THE SOLVENT STRUCTURE. 7. TLS GROUPS WERE ASSIGNED WITH THE AID OF THE TLSMD SERVER.
Rfactor
反射数
%反射
Selection details
Rfree
0.204
750
5 %
RANDOM
Rwork
0.164
-
-
-
obs
0.166
14894
99.41 %
-
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: 1.4 Å / 溶媒モデル: MASK