THIS CONSTRUCT WAS EXPRESSED WITH AN N-TERMINAL PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...THIS CONSTRUCT WAS EXPRESSED WITH AN N-TERMINAL PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
解像度: 2→29.355 Å / Num. obs: 27920 / % possible obs: 97.8 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 35.548 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 10.15
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
2-2.07
0.609
1.4
10148
4803
92.5
2.07-2.15
0.485
1.9
11008
5145
98.7
2.15-2.25
0.34
2.6
11701
5441
98.7
2.25-2.37
0.242
3.6
11572
5381
98.6
2.37-2.52
0.193
4.4
11546
5337
99.2
2.52-2.71
0.118
6.8
11289
5212
98.4
2.71-2.99
0.079
9.8
11770
5430
98.6
2.99-3.42
0.045
15.8
11317
5215
98
3.42-4.3
0.029
24.4
11332
5207
97.8
4.3
0.023
30.5
11496
5265
97.3
-
位相決定
位相決定
手法: 多波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
MolProbity
3beta29
モデル構築
PDB_EXTRACT
3.1
データ抽出
SHELX
位相決定
SHARP
位相決定
XSCALE
データスケーリング
REFMAC
5.8.0049
精密化
XDS
データ削減
SHELXD
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2→29.355 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.954 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 10.457 / SU ML: 0.135 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.152 / ESU R Free: 0.146 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 RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5. 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 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 6. PEG 400 FRAGMENTS, CHLORIDE (CL) IONS, AND ETHYLENE GLYCOL (EDO) MODELED WERE PRESENT IN CRYSTALLIZATION/CRYO CONDITIONS. X-RAY FLUORESCENCE EXCITATION AND WAVELENGTH SCANS AND ANOMALOUS DIFFERENCE FOURIERS SUPPORT THE MODELING OF ZINC IONS. 7. RESIDUE CYSTEINE AT POSITION 45 (CYS45) IS LIKELY PARTIALLY OXIDIZED (OCS).
Rfactor
反射数
%反射
Selection details
Rfree
0.2159
1403
5 %
RANDOM
Rwork
0.1682
-
-
-
obs
0.1705
27918
99.48 %
-
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