THE CONSTRUCT (RESIDUES 18-490) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THE CONSTRUCT (RESIDUES 18-490) 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: 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
0.97876
1
3
0.97822
1
反射
解像度: 1.5→29.074 Å / Num. obs: 81072 / % possible obs: 95.6 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 16.439 Å2 / Rmerge(I) obs: 0.025 / Net I/σ(I): 17.05
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
1.5-1.55
0.32
2.2
19096
13253
86.7
1.55-1.62
0.243
3
25723
17507
95.7
1.62-1.69
0.17
4
21837
14887
95.9
1.69-1.78
0.123
5.5
23127
15794
96.4
1.78-1.89
0.086
7.9
22745
15504
96.4
1.89-2.04
0.054
12
23593
16106
96.2
2.04-2.24
0.033
19.3
22139
15145
96.2
2.24-2.56
0.024
26.4
22855
15603
96.4
2.56-3.23
0.016
36.6
23613
16091
97.7
3.23-29.074
0.012
51.5
23314
15895
97.4
-
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
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: 多波長異常分散 / 解像度: 1.5→29.074 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.966 / Occupancy max: 1 / Occupancy min: 0.32 / SU B: 2.624 / SU ML: 0.079 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.013 / ESU R Free: 0.013 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. MG, FMT, AND PG4 MOLECULES FROM THE CRYSTALLIZATION/CRYO SOLUTION ARE MODELED. 3. ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. MG, FMT, AND PG4 MOLECULES FROM THE CRYSTALLIZATION/CRYO SOLUTION ARE MODELED. 3. THE DATASET IS TWINNED WITH THE OPERATOR "-H-K, K, -L". THE FINAL REFINED TWIN FRACTION IS 0.3235
Rfactor
反射数
%反射
Selection details
Rfree
0.168
4146
5.1 %
THIN SHELLS
Rwork
0.154
-
-
-
obs
0.155
81071
99.25 %
-
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