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
0.97932
1
3
0.97885
1
反射
解像度: 1.9→46.868 Å / Num. obs: 459821 / % possible obs: 89.4 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 23.214 Å2 / Rmerge(I) obs: 0.073 / Net I/σ(I): 8.38
反射 シェル
解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
1.9-1.97
0.415
2.1
98294
42659
1
80.9
1.97-2.05
0.309
2.8
113688
47999
1
92.6
2.05-2.14
0.238
3.7
107311
45351
1
91.7
2.14-2.25
0.187
4.6
106314
45013
1
89.7
2.25-2.39
0.146
5.7
103025
43586
1
85.1
2.39-2.58
0.12
6.9
116742
49128
1
92.9
2.58-2.84
0.088
9
111468
47015
1
91.5
2.84-3.25
0.061
12.6
106079
45091
1
88.2
3.25-4.08
0.044
16.8
110118
46988
1
92.6
4.08-46.868
0.041
19.1
107574
46400
1
89.4
-
位相決定
位相決定
手法: 分子置換, 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
BUSTER-TNT
2.10.0
精密化
PHASER
2.3.0
位相決定
XDS
データ削減
SHELXD
位相決定
autoSHARP
位相決定
BUSTER
2.10.0
精密化
精密化
構造決定の手法: 分子置換, 多波長異常分散 / 解像度: 1.9→46.868 Å / Cor.coef. Fo:Fc: 0.9638 / Cor.coef. Fo:Fc free: 0.9512 / Occupancy max: 1 / Occupancy min: 0.23 / 交差検証法: THROUGHOUT / σ(F): 0 詳細: 1. 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 ...詳細: 1. 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. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 3. THE MAD PHASES WERE USED AS RESTRAINTS DURING REFINEMENT. 4. CL, SAR AND MRD MODELED ARE PRESENT IN CRYSTALLIZATION CONDITIONS. 5. NCS RESTRAINTS WERE APPLIED USING BUSTER'S LSSR RESTRAINT REPRESENTATION (-AUTONCS).