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 THE TARGET SEQUENCE.
モノクロメーター: Single crystal Si(111) bent monochromator (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
0.97837
1
反射
解像度: 2→68.359 Å / Num. obs: 33910 / % possible obs: 99.8 % / 冗長度: 5.2 % / Biso Wilson estimate: 22.833 Å2 / Rmerge(I) obs: 0.105 / Rsym value: 0.105 / Net I/σ(I): 5.925
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
2-2.11
3.7
0.451
1.4
17827
4824
0.451
98.8
2.11-2.24
5.4
0.366
2
24747
4615
0.366
100
2.24-2.39
5.6
0.297
2.4
24461
4399
0.297
100
2.39-2.58
5.6
0.219
3.3
22504
4041
0.219
100
2.58-2.83
5.6
0.174
4.1
20930
3767
0.174
100
2.83-3.16
5.5
0.117
6
18918
3409
0.117
100
3.16-3.65
5.5
0.074
8.7
16623
3016
0.074
100
3.65-4.47
5.5
0.063
9.8
14123
2577
0.063
100
4.47-6.32
5.4
0.05
12.7
11064
2061
0.05
100
6.32-68.36
5
0.041
14
5995
1201
0.041
99.7
-
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
5.5.0053
精密化
PHENIX
精密化
SOLVE
位相決定
MolProbity
3beta29
モデル構築
SCALA
3.2.25
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: 多波長異常分散 / 解像度: 2→68.359 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.944 / Occupancy max: 1 / Occupancy min: 0.37 / SU B: 7.948 / SU ML: 0.104 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.162 / ESU R Free: 0.143 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 RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3. 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. 4. ACETATE ION (ACT), MG ION, AND 2-METHYL-2,4-PENTANEDIOL (MPD) MOLECULE FROM THE CRYSTALLIZATION/CRYOPROTECTION SOLUTIONS ARE MODELED. 5. ONE FLAVIN MONONUCLEOTIDE (FMN) MOLECULE IS MODELED IN EACH CHAIN BASED ON THE DENSITY.
Rfactor
反射数
%反射
Selection details
Rfree
0.208
1715
5.1 %
RANDOM
Rwork
0.174
-
-
-
obs
0.176
33851
99.72 %
-
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: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK