THE CONSTRUCT (RESIDUES 23-178) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THE CONSTRUCT (RESIDUES 23-178) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
モノクロメーター: Single crystal Si(111) bent monochromator (horizontal focusing) プロトコル: SAD / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 0.97843 Å / 相対比: 1
反射
解像度: 1.6→42.64 Å / Num. obs: 106820 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / 冗長度: 3.7 % / Biso Wilson estimate: 14.762 Å2 / Rmerge F obs: 0.178 / Rrim(I) all: 0.117 / Rsym value: 0.068 / Net I/σ(I): 13.6 / Num. measured all: 396929
反射 シェル
Diffraction-ID: 1
解像度 (Å)
% possible obs (%)
冗長度 (%)
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Rrim(I) all
Rsym value
% possible all
1.6-1.69
100
3.7
2.3
57221
15547
0.751
0.551
99.9
1.69-1.79
100
3.7
3.3
54398
14719
0.52
0.382
99.9
1.79-1.91
100
3.7
5
51099
13788
0.339
0.249
99.9
1.91-2.07
100
3.7
7.8
47928
12877
0.209
0.153
99.9
2.07-2.26
100
3.7
11.9
44219
11855
0.132
0.097
99.9
2.26-2.53
99.9
3.7
15.7
40237
10755
0.097
0.071
99.9
2.53-2.92
100
3.7
21
35604
9483
0.068
0.05
99.9
2.92-3.58
99.9
3.7
32.6
30125
8040
0.04
0.029
99.9
3.58-5.06
99.9
3.7
44.3
23438
6269
0.028
0.021
99.9
5.06-42.64
99.8
3.6
42.6
12670
3487
0.028
0.021
99.8
-
位相決定
位相決定
手法: 単波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
5.5.0053
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: 単波長異常分散 / 解像度: 1.6→42.64 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.96 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 1.384 / SU ML: 0.048 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.07 / ESU R Free: 0.072 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 0.85 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 3. CL, SO4, EDO AND ACT MODELED IS PRESENT IN CRYTALLIZATION OR CRYO SOLUTION.
Rfactor
反射数
%反射
Selection details
Rfree
0.18
5324
5 %
RANDOM
Rwork
0.152
101496
-
-
obs
0.153
106820
99.91 %
-
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