THIS CONSTRUCT (RESIDUES 16-374) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THIS CONSTRUCT (RESIDUES 16-374) 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: double crystal Si(111) / 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: 0.97923 Å / 相対比: 1
反射
解像度: 2.1→29.522 Å / Num. all: 69380 / Num. obs: 69380 / % possible obs: 100 % / 冗長度: 7.6 % / Biso Wilson estimate: 40.023 Å2 / Rsym value: 0.097 / Net I/σ(I): 11.4
反射 シェル
Diffraction-ID: 1
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
2.1-2.15
7.6
0.838
2.4
38786
5121
0.838
100
2.15-2.21
7.6
0.697
1.1
37398
4931
0.697
100
2.21-2.28
7.6
0.577
1.3
37267
4911
0.577
100
2.28-2.35
7.6
0.478
1.6
35387
4658
0.478
100
2.35-2.42
7.6
0.414
1.9
34484
4522
0.414
100
2.42-2.51
7.6
0.319
2.4
33851
4440
0.319
100
2.51-2.6
7.6
0.254
3
32220
4227
0.254
100
2.6-2.71
7.6
0.208
3.7
31437
4118
0.208
100
2.71-2.83
7.6
0.16
4.7
29897
3915
0.16
100
2.83-2.97
7.6
0.128
5.9
28839
3775
0.128
100
2.97-3.13
7.6
0.1
7.3
27654
3618
0.1
100
3.13-3.32
7.6
0.088
7.8
25760
3377
0.088
100
3.32-3.55
7.6
0.083
7.7
24433
3205
0.083
100
3.55-3.83
7.6
0.076
8.2
22535
2955
0.076
100
3.83-4.2
7.6
0.064
10
20965
2751
0.064
100
4.2-4.7
7.6
0.059
11
19097
2505
0.059
100
4.7-5.42
7.6
0.073
8.7
16559
2187
0.073
100
5.42-6.64
7.5
0.079
8.1
14074
1878
0.079
100
6.64-9.39
7.3
0.064
10.2
10945
1490
0.064
100
9.39-29.522
6.8
0.055
12.2
5413
796
0.055
95.6
-
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
MolProbity
3beta29
モデル構築
PDB_EXTRACT
3.1
データ抽出
SOLVE
位相決定
SCALA
3.3.20
データスケーリング
REFMAC
5.6.0117
精密化
MOSFLM
データ削減
精密化
構造決定の手法: 単波長異常分散 / 解像度: 2.1→29.522 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.951 / Occupancy max: 1 / Occupancy min: 0.15 / SU B: 7.33 / SU ML: 0.098 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.14 / ESU R Free: 0.131 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.A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE ...詳細: 1.HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2.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. 3.ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4.WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5.EXPERIMENTAL PHASES (MAD) WERE USED AS RESTRAINTS DURING STRUCTURE REFINEMENT. 6.1,2-ETHANEDIOL (EDO) FROM THE CRYOPROTECTANT SOLUTION WERE INCLUDED IN THE SOLVENT STRUCTURE. 7.RAMACHANDRAN OUTLIERS AT RESIDUES A106, A95 AND B95 ARE IN REGIONS THAT DO NOT HAVE WELL-DEFINED ELECTRON DENSITY.
Rfactor
反射数
%反射
Selection details
Rfree
0.2073
3508
5.1 %
RANDOM
Rwork
0.1782
-
-
-
obs
0.1797
69354
99.94 %
-
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