AUTHORS STATE THAT THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 2 CHAINS FORMING A DIMER. CRYSTAL PACKING ANALYSIS SUGGESTS THAT THIS IS THE STABLE OLIGOMERIC FORM IN SOLUTION.
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 THE TARGET SEQUENCE.
タイプ: MARMOSAIC 300 mm CCD / 検出器: CCD / 日付: 2008年10月12日 / 詳細: Adjustable focusing mirrors in K-B geometry
放射
モノクロメーター: Si(111) Double Crystal Monochrometer 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: 0.97952 Å / 相対比: 1
反射
解像度: 2.11→29.975 Å / Num. obs: 62121 / % possible obs: 100 % / 冗長度: 4.6 % / Biso Wilson estimate: 32.594 Å2 / Rmerge(I) obs: 0.119 / Rsym value: 0.119 / Net I/σ(I): 3.203
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
2.11-2.16
4.6
0.772
1
20882
4543
0.772
100
2.16-2.22
4.6
0.583
1.3
20283
4411
0.583
100
2.22-2.29
4.6
0.509
1.4
19744
4293
0.509
100
2.29-2.36
4.6
0.441
1.7
19291
4198
0.441
100
2.36-2.44
4.6
0.372
2
18739
4067
0.372
100
2.44-2.52
4.6
0.299
2.5
17977
3915
0.299
100
2.52-2.62
4.6
0.253
2.9
17542
3814
0.253
100
2.62-2.72
4.6
0.207
3.5
16765
3646
0.207
100
2.72-2.85
4.6
0.173
4.3
16251
3523
0.173
100
2.85-2.98
4.6
0.145
5
15360
3355
0.145
100
2.98-3.15
4.6
0.136
5.2
14662
3216
0.136
100
3.15-3.34
4.5
0.111
6.1
13845
3044
0.111
100
3.34-3.57
4.5
0.091
7
12938
2859
0.091
100
3.57-3.85
4.5
0.077
8.4
12163
2687
0.077
100
3.85-4.22
4.5
0.072
3.3
11166
2468
0.072
100
4.22-4.72
4.5
0.07
8.7
10079
2250
0.07
100
4.72-5.45
4.4
0.081
7.5
8895
2008
0.081
100
5.45-6.67
4.4
0.081
7.7
7477
1715
0.081
100
6.67-9.44
4.3
0.071
6.3
5816
1353
0.071
99.9
9.44-29.975
4
0.082
3.9
3004
756
0.082
96
-
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
5.2.0019
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: 2.11→29.975 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.956 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 7.222 / SU ML: 0.099 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.156 / ESU R Free: 0.14 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. 4.2,4-METHYL PENTANEDIOL (MPD) FROM THE CRYSTALLIZATION CONDITION HAS BEEN MODELED IN THE SOLVENT STRUCTURE. 5.PYRIDOXAL PHOSPHATE (PLP) HAS BEEN MODELED AT THE PUTATIVE ACTIVE SITE OF BOTH PROTOMERS BASED ON CLEAR AND UNAMBIGUOUS ELECTRON DENSITY IN THE EXPERIMENTALLY PHASED MAPS.
Rfactor
反射数
%反射
Selection details
Rfree
0.192
3141
5.1 %
RANDOM
Rwork
0.158
-
-
-
obs
0.16
62056
99.93 %
-
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