THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY RESIDUES 31-293 OF THE TARGET SEQUENCE.
解像度: 1.55→27.274 Å / Num. obs: 38657 / % possible obs: 88.6 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 19.587 Å2 / Rmerge(I) obs: 0.046 / Net I/σ(I): 9.06
反射 シェル
Diffraction-ID: 1
解像度 (Å)
最高解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.55-1.61
0.444
1.8
10264
6819
80.2
1.61-1.67
0.351
2.5
10384
6420
87.4
1.67-1.75
0.272
3.1
12220
7426
89.2
1.75-1.84
0.188
4.4
11091
6870
89.4
1.84-1.95
0.135
5.8
10428
6572
86.4
1.95-2.1
0.083
8.5
11980
7179
90.1
2.1-2.31
0.059
11
11794
7200
90.5
2.31-2.65
0.045
13.5
11586
7201
89.5
2.65-3.33
0.038
17.3
11957
7287
92
3.33
0.028
20.9
11996
7363
92.1
-
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
MolProbity
3beta29
モデル構築
PDB_EXTRACT
3.1
データ抽出
SHELX
位相決定
SHARP
位相決定
XSCALE
December29, 2011
データスケーリング
REFMAC
5.6.0117
精密化
XDS
データ削減
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: 1.55→27.274 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.956 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 2.963 / SU ML: 0.055 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.076 / ESU R Free: 0.079 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 SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5. 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. 6. ACETATE (ACT) FROM CRYSTALLIZATION SOLUTION, 1,2-ETHANEDIOL (EDO) FROM CRYOPROTECTION AND PHOSPHATE (PO4) FROM THE PURIFICATION SOLUTIONS ARE MODELED.
Rfactor
反射数
%反射
Selection details
Rfree
0.1959
1928
5 %
RANDOM
Rwork
0.1622
-
-
-
obs
0.1639
38643
94.97 %
-
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