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: 1.5418 Å / 相対比: 1
反射
解像度: 1.8→29.587 Å / Num. obs: 48623 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 29.513 Å2 / Rmerge(I) obs: 0.042 / Net I/σ(I): 45.23
反射 シェル
Diffraction-ID: 1
解像度 (Å)
最高解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.8-1.85
0.479
6.3
49251
3578
99.9
1.85-1.9
0.366
8.3
48817
3505
99.7
1.9-1.95
0.271
11
47424
3384
99.9
1.95-2.01
0.206
14.3
46828
3295
99.9
2.01-2.08
0.169
17.2
46057
3225
99.8
2.08-2.15
0.141
20.4
44447
3087
99.9
2.15-2.23
0.11
25.3
43179
2984
99.7
2.23-2.32
0.091
29.7
42246
2899
99.9
2.32-2.43
0.076
35.6
40152
2740
99.8
2.43-2.55
0.065
40.9
38795
2640
99.8
2.55-2.68
0.053
49
36954
2504
99.8
2.68-2.85
0.043
59.5
35504
2396
99.8
2.85-3.04
0.034
72.1
33084
2224
99.7
3.04-3.29
0.028
87.2
31001
2077
100
3.29-3.6
0.025
100.6
28765
1940
99.6
3.6-4.02
0.021
117.9
25873
1732
99.6
4.02-4.65
0.018
127
22953
1531
100
4.65-5.69
0.017
129
19722
1316
99.2
5.69-8.05
0.019
123.4
14936
1007
99.6
8.05
0.015
148.5
7935
559
97
-
位相決定
位相決定
手法: 分子置換
-
解析
ソフトウェア
名称
バージョン
分類
NB
XSCALE
データスケーリング
PHASER
位相決定
REFMAC
5.5.0109
精密化
PDB_EXTRACT
3.1
データ抽出
精密化
構造決定の手法: 分子置換 / 解像度: 1.8→29.587 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.943 / WRfactor Rfree: 0.195 / WRfactor Rwork: 0.166 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 5.056 / SU ML: 0.072 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.109 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED. thiamine pyrophosphate restraints were obtained from the prodrg server, using coordinates from pdb entry 2PGN. ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED. thiamine pyrophosphate restraints were obtained from the prodrg server, using coordinates from pdb entry 2PGN. parrot was used for density modification. Arp/warp and buccaneer were used for automated tracing. Coot was used for interactive model rebuilding and Molprobity was used for geometry validation. CAVEAT: Density for the pyrophosphate moieties of the thiamine pyrophosphate models is poorer than for the protein/ligand model as a whole. Geometry of the moiety is distorted. Anomalous difference fourier density is observed at the pyrophosphate sites. Assignment of the cation near the TPP binding site as calcium is tentative, as coordination geometry deviates from expected ideal configuration. The cation positions are supported by anomalous difference fourier density.
Rfactor
反射数
%反射
Selection details
Rfree
0.2034
2100
4.322 %
THIN SHELLS (SFTOOLS)
Rwork
0.1723
-
-
-
obs
0.174
48583
99.895 %
-
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 BULK SOLVENT