THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
解像度: 1.8→28.961 Å / Num. obs: 27317 / % possible obs: 98.3 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 30.535 Å2 / Rmerge(I) obs: 0.069 / Net I/σ(I): 7.95
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
1.8-1.86
0.695
1.3
9109
4681
96.6
1.86-1.94
0.493
1.9
10710
5475
98.7
1.94-2.03
0.345
2.7
10254
5211
99
2.03-2.13
0.258
3.4
9378
4781
98.8
2.13-2.27
0.175
4.7
10594
5366
98.9
2.27-2.44
0.13
6
9748
4950
98.9
2.44-2.69
0.097
7.8
10338
5219
98.9
2.69-3.07
0.066
10.9
9918
4999
98.9
3.07-3.87
0.039
17.4
10266
5135
98.2
3.87
0.032
23.5
10195
5019
96.1
-
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
REFMAC
5.5.0102
精密化
PHENIX
精密化
SHELX
位相決定
MolProbity
3beta29
モデル構築
XSCALE
データスケーリング
PDB_EXTRACT
3.006
データ抽出
XDS
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: 多波長異常分散 / 解像度: 1.8→45.56 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.951 / Occupancy max: 1 / Occupancy min: 0.4 / SU B: 6.789 / SU ML: 0.093 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.117 / ESU R Free: 0.113 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. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. 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. 3. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 4. THE METAL PRESENT IN THE PUTATIVE ACTIVE SITE WAS TENTATIVELY ASSIGNED AS NICKLE (NI) BASED ON X-RAY FLURORESCENCE SPECTROSCOPY AND ANOMALOUS DIFFERENCE FOURIERS. NICKLE IONS WERE PRESENT DURING PURIFICATION AS CHELATING AGENT. 5. GLYCEROL (GOL), SULFATE (SO4) AND POLYETHYLENE GLYCOL FRAGMENTS (PEG AND PG4) MODELED WERE PRESENT IN CRYSTALLIZATION/CRYO CONDITIONS.
Rfactor
反射数
%反射
Selection details
Rfree
0.207
1366
5 %
RANDOM
Rwork
0.173
-
-
-
obs
0.175
27263
99.21 %
-
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