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.
解像度: 2.55→29.412 Å / Num. obs: 13034 / % possible obs: 96.7 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 67.119 Å2 / Rmerge(I) obs: 0.036 / Net I/σ(I): 13.52
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
2.54-2.63
0.301
2.7
3905
2087
1
85.6
2.63-2.74
0.222
3.7
4919
2541
1
98.9
2.74-2.86
0.187
4.4
4441
2298
1
98.2
2.86-3.01
0.116
6.4
4720
2442
1
98.5
3.01-3.2
0.084
8.8
4750
2455
1
99
3.2-3.44
0.05
13.1
4594
2361
1
98.9
3.44-3.79
0.034
18.2
4773
2472
1
98.3
3.79-4.33
0.027
23
4624
2383
1
97.7
4.33-5.44
0.026
26
4701
2395
1
97.5
5.44-29.412
0.025
27.8
4674
2393
1
94.6
-
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
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: 2.55→29.412 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.91 / Occupancy max: 1 / Occupancy min: 0.37 / SU B: 26.718 / SU ML: 0.263 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.713 / ESU R Free: 0.328 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 RECORD CONTAINS RESIDUAL B FACTORS ONLY. 3.A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORA DURING PROTEIN ...詳細: 1.HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2.ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 3.A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORA DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE M RESIDUES WAS REDUCED TO 0.75 TO ACCOUNT FOR THE REDUCED SCATTERIN POWER DUE TO PARTIAL S-MET INCORPORATION. 4.TWO PEG 200 FRAGMENT (PE8) FROM MOLECULES FROM THE CRYSTALLIZATION CONDITIONS WERE MODELED.
Rfactor
反射数
%反射
Selection details
Rfree
0.275
643
4.9 %
RANDOM
Rwork
0.243
-
-
-
obs
0.244
13001
98.86 %
-
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