THE CONSTRUCT (RESIDUES 22-328) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THE CONSTRUCT (RESIDUES 22-328) 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: 2.46 Å3/Da / 溶媒含有率: 49.96 %
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: 20.0% Glycerol, 0.04M KH2PO4, 16.0% PEG-8000, No Buffer pH None, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
解像度: 2.1→29.159 Å / Num. obs: 40250 / % possible obs: 91 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 21.817 Å2 / Rmerge(I) obs: 0.086 / Net I/σ(I): 6.89
反射 シェル
Diffraction-ID: 1
解像度 (Å)
最高解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
2.1-2.17
0.374
1.5
8951
6398
86.6
2.17-2.26
0.31
1.9
10196
7304
88.6
2.26-2.36
0.288
2.1
9658
6936
89.8
2.36-2.49
0.246
2.5
10568
7613
90.9
2.49-2.64
0.185
3.3
9619
6958
91
2.64-2.85
0.133
4.3
10173
7389
90.7
2.85-3.13
0.09
6.2
9794
7159
91.9
3.13-3.59
0.051
10.3
9975
7384
91.1
3.59-4.51
0.031
16.4
9767
7250
92.5
4.51
0.027
18.8
10321
7701
96.1
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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
SHELX
位相決定
BUSTER-TNT
BUSTER2.8.0
精密化
XSCALE
データスケーリング
PDB_EXTRACT
3.1
データ抽出
XDS
データ削減
SHELXD
位相決定
autoSHARP
位相決定
BUSTER
2.8.0
精密化
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2.1→29.159 Å / Cor.coef. Fo:Fc: 0.9453 / Cor.coef. Fo:Fc free: 0.9298 / Occupancy max: 1 / Occupancy min: 0.5 / 交差検証法: THROUGHOUT / σ(F): 0 詳細: 1. 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 ...詳細: 1. 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. 2. GLYCEROL(GOL) AND CHLORIDE (CL) MODELED ARE PRESENT PROTEIN/CRYSTALLIZATION/CRYO BUFFER. 3. NCS RESTRAINTS WERE APPLIED USING BUSTER'S LSSR RESTRAINT REPRESENTATION (-AUTONCS). 4. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 5. THE CYSTEINE RESIDUE (203, 291) ARE OXIDIZED BASED ON THE ELECTRON DENSITY.