THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...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: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 0.97849 Å / 相対比: 1
反射
解像度: 2.69→39.559 Å / Num. obs: 10299 / % possible obs: 94.4 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 81.766 Å2 / Rmerge(I) obs: 0.054 / Net I/σ(I): 17.22
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
2.69-2.79
0.693
1.3
3162
1642
1
83.2
2.79-2.9
0.551
2.1
4449
1704
1
89.5
2.9-3.03
0.435
3.2
6568
1852
1
97.9
3.03-3.19
0.246
5.5
6753
1855
1
97.6
3.19-3.39
0.14
9.5
7067
1886
1
97.3
3.39-3.65
0.088
15
7100
1832
1
97.2
3.65-4.01
0.053
22.8
7352
1850
1
96.7
4.01-4.59
0.036
31.4
7374
1847
1
96.1
4.59-5.75
0.031
36.4
7414
1840
1
95.8
5.75-39.559
0.026
42.2
7467
1853
1
93.1
-
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: 2.69→39.559 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.941 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 21.998 / SU ML: 0.192 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.498 / ESU R Free: 0.271 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. PHOSPHATE (PO4) AND CHLORIDE (CL) MODELLED ARE PRESENT IN CRYSTALLIZATION CONDITION. ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3. PHOSPHATE (PO4) AND CHLORIDE (CL) MODELLED ARE PRESENT IN CRYSTALLIZATION CONDITION. 4. RAMACHANDRAN OUTLIER (G242) IS LIKELY DUE TO POOR QUALITY OF THE MAPS AT THIS LOCATION.
Rfactor
反射数
%反射
Selection details
Rfree
0.222
497
4.8 %
RANDOM
Rwork
0.197
-
-
-
obs
0.198
10275
95.39 %
-
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