THE CONSTRUCT (RESIDUES 23-267) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THE CONSTRUCT (RESIDUES 23-267) 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: 1.87→47.287 Å / Num. obs: 93428 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 25.253 Å2 / Rmerge(I) obs: 0.071 / Net I/σ(I): 10.85
反射 シェル
解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.87-1.94
0.753
2.1
35995
9708
99.9
1.94-2.01
0.525
2.9
31199
8362
99.9
2.01-2.11
0.381
3.8
38115
10194
99.9
2.11-2.22
0.283
4.9
34555
9209
99.9
2.22-2.36
0.214
6.2
35066
9322
99.9
2.36-2.54
0.159
8.1
34636
9212
99.9
2.54-2.79
0.114
10.7
34406
9151
99.8
2.79-3.19
0.072
15.3
34847
9329
99.7
3.19-4.02
0.041
23.8
34896
9417
99.1
4.02-47.287
0.035
30.4
34139
9436
97.9
-
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
5.5.0110
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: 1.87→47.287 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.948 / Occupancy max: 1 / Occupancy min: 0.2 / SU B: 6.084 / SU ML: 0.099 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.124 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 RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5. CADMIUM (CD) IONS, POLY ETHYLENE GLYCOL (PEG), CHLORIDE IONS (CL) AND ACETATE (ACT) MODELED WERE PRESENT IN CRYSTLLIZATION/CRYO CONDITIONS. 6. THE CADMIUM IONS ARE ASSIGNED BASED ON DENSITY AND ANOMALOUS DIFFERENCE FOURIERS. THE FLAGGED CLOSE CONTACTS ARE A RESULT OF MODELING ALTERNATE POSITIONS FOR SOME OF THE CD ATOMS BASED ON THE DENSITY, BUT IT WAS NOT POSSIBLE TO LOCATE THE REQUIRED LOW OCCUPANCY POSITIONS FOR SOME OF THE NEIGHBORING SIDE CHAINS.
Rfactor
反射数
%反射
Selection details
Rfree
0.22
4686
5 %
RANDOM
Rwork
0.191
-
-
-
obs
0.192
93425
99.65 %
-
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