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.
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実験情報
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実験
実験
手法: X線回折 / 使用した結晶の数: 1
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試料調製
結晶
マシュー密度: 2.74 Å3/Da / 溶媒含有率: 55.12 %
結晶化
温度: 277 K / 手法: 蒸気拡散法, シッティングドロップ法 詳細: 20.0000% Glycerol, 0.0400M KH2PO4, 16.0000% PEG-8000, No Buffer pH None, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
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
0.97848
1
3
0.97904
1
反射
解像度: 1.3→27.431 Å / Num. obs: 40949 / % possible obs: 99 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 13.652 Å2 / Rmerge F obs: 0.123 / Rmerge(I) obs: 0.062 / Rrim(I) all: 0.078 / Net I/σ(I): 9.59 / Num. measured all: 219462
反射 シェル
解像度 (Å)
Rmerge F obs
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. possible
Num. unique obs
Rrim(I) all
% possible all
1.3-1.35
0.786
0.481
2.1
20629
8475
8321
0.607
98.2
1.35-1.4
0.575
0.368
2.9
20256
7292
7268
0.461
99.7
1.4-1.46
0.451
0.287
3.6
20912
7489
7465
0.358
99.7
1.46-1.54
0.299
0.196
5.1
23058
8234
8200
0.246
99.6
1.54-1.64
0.195
0.139
7
22952
8143
8105
0.173
99.5
1.64-1.76
0.138
0.104
9
21287
7530
7488
0.13
99.4
1.76-1.94
0.091
0.075
12
22999
8113
8053
0.094
99.3
1.94-2.22
0.061
0.06
15.4
22462
7903
7830
0.074
99.1
2.22-2.8
0.046
0.052
18.3
22642
7971
7843
0.065
98.4
2.8-27.431
0.04
0.049
20.6
22265
7914
7739
0.061
97.8
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位相決定
位相決定
手法: 多波長異常分散
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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
XSCALE
データスケーリング
PDB_EXTRACT
3.006
データ抽出
XDS
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: 1.3→27.431 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.972 / Occupancy max: 1 / Occupancy min: 0.25 / SU B: 1.282 / SU ML: 0.025 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.042 / ESU R Free: 0.04 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. TWO DIFFERENT UNKNOWN LIGANDS (UNL) HAVE BEEN MODELED ADJACENT TO EACH OTHER IN THE PUTATIVE ACTIVE SITE.
Rfactor
反射数
%反射
Selection details
Rfree
0.162
2061
5 %
RANDOM
Rwork
0.14
38863
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obs
0.141
40924
99.77 %
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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