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 RESIDUES 2-387 OF 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: 2.27 Å3/Da / 溶媒含有率: 45.93 %
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: 6 詳細: 20.00% 2-methyl-2,4-pentanediol, 0.1M MES pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
解像度: 1.8→26.773 Å / Num. obs: 36451 / % possible obs: 97.8 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 25.871 Å2 / Rmerge(I) obs: 0.056 / Net I/σ(I): 8.93
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
1.8-1.86
0.446
1.7
13077
6433
99
1.86-1.94
0.317
2.5
15105
7388
98.9
1.94-2.03
0.214
3.5
14316
7006
99.1
2.03-2.13
0.15
5.1
13274
6482
99
2.13-2.27
0.115
6.5
14696
7197
99.2
2.27-2.44
0.094
7.9
13801
6693
98.8
2.44-2.69
0.072
10.1
14416
6980
98.5
2.69-3.07
0.052
13.6
14053
6714
97.7
3.07-3.87
0.04
18.2
13963
6631
95
3.87
0.035
21.4
13916
6515
92.5
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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
MolProbity
3beta29
モデル構築
PDB_EXTRACT
3.1
データ抽出
SHELX
位相決定
SHARP
位相決定
XSCALE
December29, 2011
データスケーリング
REFMAC
5.6.0116
精密化
XDS
データ削減
SHELXD
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 1.8→26.773 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.953 / Occupancy max: 1 / Occupancy min: 0.25 / SU B: 4.687 / SU ML: 0.075 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.122 / ESU R Free: 0.113 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 RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5. 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.
Rfactor
反射数
%反射
Selection details
Rfree
0.1979
1820
5 %
RANDOM
Rwork
0.1671
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obs
0.1687
36427
98.97 %
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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: MASK