THIS CONSTRUCT (RESIDUES 30-330) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THIS CONSTRUCT (RESIDUES 30-330) 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: 2.73 Å3/Da / 溶媒含有率: 54.94 % 解説: While data were scaled with XSCALE, the final statistics reported in the REMARK 200 section have been calculated with SCALA with fixed scales and no sd correction
結晶化
温度: 293 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 6 詳細: 20.0% polyethylene glycol 6000, 0.1M MES pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K
解像度: 1.88→41.949 Å / Num. all: 30369 / Num. obs: 30369 / % possible obs: 99.5 % / 冗長度: 4.1 % / Rsym value: 0.028 / Net I/σ(I): 24.9
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
1.88-1.98
4.1
0.406
1.9
17787
4368
0.406
98.6
1.98-2.11
4.1
0.223
3.5
17328
4195
0.223
100
2.11-2.25
4.2
0.127
6.1
16414
3950
0.127
100
2.25-2.43
4.1
0.084
9.3
15115
3672
0.084
99.9
2.43-2.66
4.1
0.055
14.1
13877
3377
0.055
99.9
2.66-2.98
4.1
0.034
22
12586
3061
0.034
100
2.98-3.44
4.1
0.022
30
11247
2715
0.022
99.8
3.44-4.21
4
0.018
35.1
9271
2298
0.018
99.4
4.21-5.95
4.1
0.015
46
7212
1778
0.015
99.5
5.95-41.949
3.8
0.018
36.6
3659
955
0.018
95.2
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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
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
SCALA
3.3.15
データスケーリング
REFMAC
5.5.0110
精密化
XSCALE
December6, 2010
データスケーリング
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: 1.88→41.949 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.965 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 5.307 / SU ML: 0.077 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.107 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.ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4.WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5.1,2-ETHANEDIOL (EDO) FROM THE CRYOPROTECTANT SOLUTION HAS BEEN MODELED IN THE SOLVENT STRUCTURE. 6.THE RAMACHANDRAN OUTLIER AT RESIDUE 323 IS SUPPORTED BY ELECTRON DENSITY.
Rfactor
反射数
%反射
Selection details
Rfree
0.1829
1545
5.1 %
RANDOM
Rwork
0.1583
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obs
0.1595
30369
99.44 %
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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: BABINET MODEL WITH MASK