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 (horizontal focusing) プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 0.97901 Å / 相対比: 1
反射
解像度: 1.6→29.235 Å / Num. obs: 64958 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 26.708 Å2 / Rmerge(I) obs: 0.072 / Net I/σ(I): 10.55
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
1.6-1.66
0.725
1.4
31634
12870
1
99.1
1.66-1.72
0.602
1.9
32662
11248
1
99.9
1.72-1.8
0.521
2.6
48095
12641
1
100
1.8-1.9
0.353
3.9
49765
13001
1
99.9
1.9-2.02
0.226
6
47915
12455
1
100
2.02-2.17
0.144
8.9
46059
11951
1
100
2.17-2.39
0.103
12
48029
12412
1
100
2.39-2.73
0.076
15.4
47707
12273
1
100
2.73-3.44
0.048
22.7
48683
12496
1
99.9
3.44-29.235
0.036
30.6
47806
12372
1
99.2
-
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
5.2.0019
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
データ抽出
MAR345
CCD
データ収集
XDS
データ削減
SHARP
位相決定
SHELXD
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→29.235 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.957 / SU B: 3.415 / SU ML: 0.059 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.083 / ESU R Free: 0.083 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 RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3. 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. 4. EDO MOLECULES FROM THE CRYSTALLIZATION/CRYO SOLUTION ARE MODELED.
Rfactor
反射数
%反射
Selection details
Rfree
0.2
3289
5.1 %
RANDOM
Rwork
0.171
-
-
-
obs
0.173
64882
99.85 %
-
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