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.
モノクロメーター: Single crystal Si(111) bent monochromator (horizontal focusing) プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 0.97904 Å / 相対比: 1
反射
解像度: 1.55→29.399 Å / Num. obs: 23188 / % possible obs: 99.1 % / 冗長度: 12.3 % / Biso Wilson estimate: 17.632 Å2 / Rmerge(I) obs: 0.113 / Rsym value: 0.113 / Net I/σ(I): 4.79
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
1.55-1.59
7.3
0.935
0.8
11765
1621
0.935
97.5
1.59-1.63
7.2
0.801
1
11747
1631
0.801
98.2
1.63-1.68
7.2
0.669
1.1
11357
1568
0.669
98.5
1.68-1.73
7.3
0.564
1.3
11160
1519
0.564
98.5
1.73-1.79
10.1
0.579
1.3
14987
1477
0.579
98.7
1.79-1.85
11
0.483
1.5
16013
1458
0.483
98.9
1.85-1.92
12.1
0.368
1.9
17162
1416
0.368
99.1
1.92-2
14
0.285
2.5
19056
1365
0.285
99.1
2-2.09
15.8
0.239
3
20522
1299
0.239
99.3
2.09-2.19
15.9
0.194
3.7
20055
1265
0.194
99.5
2.19-2.31
15.9
0.168
3.9
18994
1198
0.168
99.5
2.31-2.45
15.7
0.14
5
17959
1143
0.14
99.7
2.45-2.62
15.7
0.128
5.5
16751
1070
0.128
99.7
2.62-2.83
15.5
0.107
6.5
15867
1023
0.107
99.9
2.83-3.1
15.5
0.084
7.9
14722
948
0.084
99.9
3.1-3.47
15.2
0.073
8.7
13052
857
0.073
99.9
3.47-4
15.1
0.069
9
11651
773
0.069
99.9
4-4.9
14.7
0.065
9.2
10008
681
0.065
100
4.9-6.93
13.8
0.073
8.1
7436
538
0.073
100
6.93-29.41
11.8
0.059
10
3992
338
0.059
98.4
-
位相決定
位相決定
手法: 単波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
5.5.0053
精密化
PHENIX
精密化
SOLVE
位相決定
MolProbity
3beta29
モデル構築
SCALA
3.2.5
データスケーリング
PDB_EXTRACT
3.006
データ抽出
MOSFLM
データ削減
精密化
構造決定の手法: 単波長異常分散 / 解像度: 1.55→29.399 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.961 / Occupancy max: 1 / Occupancy min: 0.25 / SU B: 2.894 / SU ML: 0.046 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.072 / ESU R Free: 0.076 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 RESIDUAL B FACTORS ONLY. 3.A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN ...詳細: 1.HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2.ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3.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. 4.CIT (CITRATE) AND (4R)-2-METHYLPENTANE-2,4-DIOL (MRD) FROM THE CRYSTALLIZATION AND CRYOPROTECTION CONDITIONS HAVE BEEN MODELED IN THE SOLVENT STRUCTURE.
Rfactor
反射数
%反射
Selection details
Rfree
0.196
1191
5.1 %
RANDOM
Rwork
0.162
-
-
-
obs
0.163
23154
98.72 %
-
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