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 RESIDUES 29-542 OF THE TARGET SEQUENCE.
解像度: 2.09→29.63 Å / Num. obs: 57418 / % possible obs: 93.2 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 37.054 Å2 / Rmerge(I) obs: 0.041
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
2.09-2.16
0.403
2
15496
8398
1
77.9
2.16-2.25
0.308
2.6
21522
11392
1
94.3
2.25-2.35
0.248
3.3
20216
10541
1
93.6
2.35-2.48
0.183
4.4
22485
11577
1
95.2
2.48-2.63
0.145
5.6
20883
10657
1
95.3
2.63-2.83
0.095
8.4
21461
10874
1
95.7
2.83-3.12
0.066
11.6
22267
11255
1
95.1
3.12-3.57
0.038
18.5
21634
10922
1
94.9
3.57-4.49
0.021
30
21501
10867
1
94.4
4.49-29.63
0.017
35.2
21847
11056
1
94.8
-
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
5.2.0019
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
3.006
データ抽出
MAR345
CCD
データ収集
XDS
データ削減
autoSHARP
位相決定
SHELXD
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2.09→29.63 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.958 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 8.666 / SU ML: 0.117 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.21 / ESU R Free: 0.166 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. ACETATE (ACT) AND GLYCEROL MOLECULES (GOL) FROM THE CRYSTALLIZATION/CRYO SOLUTION WERE MODELED INTO THE STRUCTURE. 5. ELECTRON DENSITY MAPS SUPPORT THE MODELING OF CYS 364 ON THE A AND B SUBUNITS IN A MODIFIED FORM, CYSTEINESULFONIC ACID (OCS).
Rfactor
反射数
%反射
Selection details
Rfree
0.198
2934
5.1 %
RANDOM
Rwork
0.156
-
-
-
obs
0.158
57418
97.27 %
-
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