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 (horizontal focusing) プロトコル: MAD / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
ID
波長 (Å)
相対比
1
0.91837
1
2
0.97941
1
3
0.97883
1
反射
解像度: 2.4→29.45 Å / Num. obs: 52411 / % possible obs: 99 % / 冗長度: 3.6 % / Biso Wilson estimate: 33.924 Å2 / Rmerge(I) obs: 0.133 / Rsym value: 0.133 / Net I/σ(I): 9.3
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
2.4-2.46
2
0.429
1.9
7021
3467
0.429
91.8
2.46-2.53
2
0.388
1.9
7315
3575
0.388
94.5
2.53-2.6
3.8
0.517
1.4
14404
3746
0.517
100
2.6-2.68
3.9
0.447
1.6
13844
3592
0.447
100
2.68-2.77
3.8
0.364
2
13370
3484
0.364
100
2.77-2.87
3.9
0.293
2.5
13082
3383
0.293
100
2.87-2.98
3.9
0.265
2.8
12644
3283
0.265
100
2.98-3.1
3.9
0.217
3.4
12073
3124
0.217
100
3.1-3.24
3.9
0.176
4.2
11606
3005
0.176
100
3.24-3.39
3.9
0.139
5.3
11311
2935
0.139
100
3.39-3.58
3.9
0.111
6.5
10477
2712
0.111
100
3.58-3.79
3.9
0.092
7.8
9951
2577
0.092
100
3.79-4.06
3.9
0.083
8.6
9457
2453
0.083
100
4.06-4.38
3.8
0.077
8.8
8804
2290
0.077
100
4.38-4.8
3.8
0.072
8.9
8091
2104
0.072
100
4.8-5.37
3.9
0.072
9.6
7272
1888
0.072
100
5.37-6.2
3.9
0.08
9
6452
1670
0.08
100
6.2-7.59
3.8
0.069
10.3
5442
1422
0.069
100
7.59-10.73
3.8
0.048
13.4
4210
1106
0.048
100
10.73-29.45
3.6
0.045
13.5
2171
595
0.045
95.1
-
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
REFMAC
5.2.0019
精密化
PHENIX
精密化
SHELX
位相決定
MolProbity
3beta29
モデル構築
SCALA
データスケーリング
PDB_EXTRACT
3
データ抽出
MAR345
CCD
データ収集
MOSFLM
データ削減
SHELXD
位相決定
SHARP
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2.4→29.45 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.909 / SU B: 19.09 / SU ML: 0.224 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.655 / ESU R Free: 0.28 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. EDO MOLECULE FROM THE CRYO SOLUTION IS MODELED. 4. LIGAND MOLECULE NAD IS MODELED IN EACH MONOMER.
Rfactor
反射数
%反射
Selection details
Rfree
0.243
2662
5.1 %
RANDOM
Rwork
0.193
-
-
-
obs
0.196
52383
99.02 %
-
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