THIS CONSTRUCT (22-258) WAS EXPRESSED WITH THE PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...THIS CONSTRUCT (22-258) WAS EXPRESSED WITH THE 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: 2.41 Å3/Da / 溶媒含有率: 48.89 %
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 / pH: 8.5 詳細: 0.2000M magnesium chloride, 30.0000% polyethylene glycol 4000, 0.1M TRIS pH 8.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
解像度: 1.89→26.955 Å / Num. obs: 21375 / % possible obs: 97.5 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 22.126 Å2 / Rmerge(I) obs: 0.055 / Net I/σ(I): 8.97
反射 シェル
解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.89-1.96
0.307
2.3
6524
4114
96.1
1.96-2.04
0.254
2.9
6708
4196
98.9
2.04-2.13
0.175
4.1
6278
3940
98.6
2.13-2.24
0.13
5.1
6446
4018
98.8
2.24-2.38
0.101
6.3
6609
4095
98.4
2.38-2.56
0.077
8.3
6596
4085
98.4
2.56-2.82
0.057
10.2
6540
4045
97.9
2.82-3.23
0.043
13.5
6680
4098
97.7
3.23-4.06
0.034
17.4
6585
4016
96.7
4.06-26.955
0.033
20
6538
3960
94.2
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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
REFMAC
5.5.0110
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
精密化
構造決定の手法: 多波長異常分散 / 解像度: 1.89→26.955 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.957 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 5.028 / SU ML: 0.079 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.114 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 SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS. 3. WATERS WERE ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS. 3. WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 4. 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 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 5. MAGNESIUM IONS (MG), GLYCEROL (GOL), AND FRAGMENTS OF POLYETHYLENE GLYCOL-4000 (PEG) FROM THE CRYSTALLIZATION SOLUTION HAVE BEEN MODELED INTO THE SOLVENT STRUCTURE.
Rfactor
反射数
%反射
Selection details
Rfree
0.1767
1099
5.1 %
RANDOM
Rwork
0.15
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obs
0.1514
21374
99.42 %
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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: 1.4 Å / 溶媒モデル: MASK