SEQUENCE THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...SEQUENCE THE CONSTRUCT 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
0.979035
1
反射
解像度: 1.7→27.79 Å / Num. obs: 41971 / % possible obs: 99.1 % / 冗長度: 3.81 % / Biso Wilson estimate: 14 Å2 / Rmerge(I) obs: 0.087 / Net I/σ(I): 7.45
反射 シェル
Diffraction-ID: 1
解像度 (Å)
% possible obs (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.7-1.76
82
0.487
1.78
13015
6787
94.6
1.76-1.83
89.4
0.371
2.5
14613
7573
1.83-1.91
92.4
0.292
3
14494
7520
1.91-2.02
94.7
0.219
4
16805
8755
2.02-2.14
96.5
0.162
5.2
14945
7776
2.14-2.31
97.9
0.123
6.7
16228
8433
2.31-2.54
98.6
0.095
8.3
15830
8226
2.54-2.9
99
0.08
9.4
15889
8263
2.9-27.79
99.6
0.052
13.3
16286
8503
-
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
5.2.0005
精密化
XSCALE
データスケーリング
PDB_EXTRACT
1.701
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: 1.7→27.79 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.929 / SU B: 4.305 / SU ML: 0.073 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.106 / ESU R Free: 0.105 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. RESIDUES 161-178 IN CHAIN B, ARE DISORDERED AND NOT INCLUDED IN THE MODEL. 4. RESIDUE PROLINE 132 IN CHAIN B HAS TORSIONS LYING OUTSIDE THE ALLOWED RAMACHANDRAN REGION, BUT SUPPORTED BY THE DENSITY. 5. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY
Rfactor
反射数
%反射
Selection details
Rfree
0.212
2125
5.1 %
RANDOM
Rwork
0.175
-
-
-
all
0.177
-
-
-
obs
0.17682
42001
99.81 %
-
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: BABINET MODEL WITH MASK