THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY RESIDUES 23-169 OF THE TARGET SEQUENCE.
モノクロメーター: single crystal Si(111) bent / プロトコル: MAD / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
ID
波長 (Å)
相対比
1
0.91837
1
2
0.97879
1
3
0.97812
1
反射
解像度: 1.24→28.625 Å / Num. obs: 131689 / % possible obs: 96.3 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 11.502 Å2 / Rmerge(I) obs: 0.033 / Net I/σ(I): 14.7
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
1.24-1.28
0.539
1.7
46396
22097
92.2
1.28-1.34
0.42
2.2
62351
29951
98.2
1.34-1.4
0.316
2.9
49541
23973
93
1.4-1.47
0.231
4
52149
24366
98.1
1.47-1.56
0.153
5.8
53541
25427
98.5
1.56-1.68
0.102
8.5
51457
24891
95.2
1.68-1.85
0.064
13.2
56632
26219
98.8
1.85-2.12
0.034
22.8
53211
25571
96.3
2.12-2.67
0.021
35.3
56290
25569
97.5
2.67
0.014
50.6
52936
24864
94.4
-
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
SOLVE
位相決定
XSCALE
July4, 2012
データスケーリング
REFMAC
5.5.0110
精密化
XDS
データ削減
精密化
構造決定の手法: 多波長異常分散 / 解像度: 1.24→28.625 Å / Cor.coef. Fo:Fc: 0.981 / Cor.coef. Fo:Fc free: 0.977 / Occupancy max: 1 / Occupancy min: 0.07 / SU B: 1.226 / SU ML: 0.024 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.042 / ESU R Free: 0.039 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 SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. A MET- ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. 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. 5. SULFATE (SO4) AND GLYCEROL (GOL) MOLECULES FROM THE CRYSTALLIZATION/CRYOPROTECTION SOLUTION ARE MODELED.
Rfactor
反射数
%反射
Selection details
Rfree
0.1494
6635
5 %
RANDOM
Rwork
0.128
-
-
-
obs
0.1291
131689
99.24 %
-
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: BABINET MODEL WITH MASK