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: 0.97864 Å / 相対比: 1
反射
解像度: 1.95→29.412 Å / Num. obs: 33717 / % possible obs: 100 % / 冗長度: 5.5 % / Biso Wilson estimate: 27.798 Å2 / Rmerge(I) obs: 0.086 / Rsym value: 0.086 / Net I/σ(I): 14
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
1.95-2
5.6
0.577
1.3
13703
2466
0.577
100
2-2.06
5.6
0.453
1.7
13262
2380
0.453
100
2.06-2.12
5.6
0.355
2.1
13035
2344
0.355
100
2.12-2.18
5.6
0.287
2.7
12492
2246
0.287
100
2.18-2.25
5.6
0.233
3.3
12237
2196
0.233
100
2.25-2.33
5.6
0.198
3.8
12009
2151
0.198
100
2.33-2.42
5.6
0.168
4.5
11430
2049
0.168
100
2.42-2.52
5.6
0.151
4.9
11070
1992
0.151
100
2.52-2.63
5.6
0.135
5.5
10591
1903
0.135
100
2.63-2.76
5.6
0.108
6.6
10134
1821
0.108
100
2.76-2.91
5.6
0.095
7.3
9719
1744
0.095
100
2.91-3.08
5.5
0.079
8.5
9058
1637
0.079
100
3.08-3.3
5.5
0.074
8.6
8640
1563
0.074
100
3.3-3.56
5.5
0.068
9.4
8015
1469
0.068
100
3.56-3.9
5.4
0.063
9.2
7250
1337
0.063
100
3.9-4.36
5.4
0.055
11.1
6611
1218
0.055
100
4.36-5.03
5.3
0.055
10.7
5854
1096
0.055
100
5.03-6.17
5.3
0.061
10.1
4886
930
0.061
100
6.17-8.72
5
0.059
9.2
3734
742
0.059
100
8.72-29.41
4.6
0.047
11.2
1999
433
0.047
97.5
-
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
5.2.0019
精密化
PHENIX
精密化
SOLVE
位相決定
MolProbity
3beta29
モデル構築
SCALA
3.2.5
データスケーリング
PDB_EXTRACT
3.006
データ抽出
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: 1.95→29.412 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.951 / Occupancy max: 1 / Occupancy min: 0.37 / SU B: 5.154 / SU ML: 0.078 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.126 / ESU R Free: 0.115 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 RESIDUAL B FACTORS ONLY. 4. CL IONS AND GLYCEROL MOLECULES ARE MODELED BASED ON CRYSTALLIZATION AND CRYOPROTECTION CONDITIONS.
Rfactor
反射数
%反射
Selection details
Rfree
0.188
1706
5.1 %
RANDOM
Rwork
0.163
-
-
-
obs
0.164
33677
99.96 %
-
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