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: 2.37 Å3/Da / 溶媒含有率: 48.17 % 解説: THE STATISTICS REPORTED IN REMARK 200 WERE COMPUTED WITH XSCALE WITH FRIEDEL PAIRS KEPT SEPARATE.
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: 0.2000M Ca(OAc)2, 20.0000% PEG-8000, 0.1M MES pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
解像度: 2.51→29.54 Å / Num. obs: 31540 / % possible obs: 96 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 52.655 Å2 / Rmerge(I) obs: 0.062 / Net I/σ(I): 15.98
反射 シェル
解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
2.5-2.59
0.296
2
7171
4321
1
69.8
2.59-2.69
0.294
4.1
19457
5882
1
98.7
2.69-2.81
0.217
5.5
20223
5987
1
99.2
2.81-2.96
0.164
7.3
21548
6220
1
98.9
2.96-3.15
0.111
10.6
22075
6248
1
99.1
3.15-3.39
0.083
14.7
21845
6017
1
99.3
3.39-3.73
0.063
20.7
22483
6068
1
99.1
3.73-4.26
0.051
25.9
22585
6035
1
99.2
4.26-5.35
0.043
31.3
23403
6122
1
99.2
5.35-29.54
0.041
33.2
23820
6155
1
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
SHELX
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
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: 2.51→29.54 Å / Cor.coef. Fo:Fc: 0.916 / Cor.coef. Fo:Fc free: 0.883 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 11.797 / SU ML: 0.26 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.681 / ESU R Free: 0.335 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. PEG-8000 FRAGMENTS (P33) FROM THE CRYSTALLIZATION SOLUTION ARE MODELED.
Rfactor
反射数
%反射
Selection details
Rfree
0.287
1601
5.1 %
RANDOM
Rwork
0.243
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obs
0.245
31509
98.24 %
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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