- PDB-3i0z: Crystal structure of putative putative tagatose-6-phosphate ketos... -
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基本情報
登録情報
データベース: PDB / ID: 3i0z
タイトル
Crystal structure of putative putative tagatose-6-phosphate ketose/aldose isomerase (NP_344614.1) from STREPTOCOCCUS PNEUMONIAE TIGR4 at 1.70 A resolution
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.
解像度: 1.7→29.748 Å / Num. obs: 85864 / % possible obs: 99 % / 冗長度: 2.8 % / Biso Wilson estimate: 16.104 Å2 / Rmerge(I) obs: 0.082 / Rsym value: 0.082 / Net I/σ(I): 7.225
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
1.7-1.74
2.8
0.532
1.4
17573
6303
0.532
98
1.74-1.79
2.8
0.428
1.7
17096
6112
0.428
98.4
1.79-1.84
2.8
0.344
2.1
16670
5963
0.344
98.5
1.84-1.9
2.8
0.278
2.6
16287
5813
0.278
98.4
1.9-1.96
2.8
0.226
3.2
15701
5595
0.226
98.5
1.96-2.03
2.8
0.192
3.8
15354
5473
0.192
98.7
2.03-2.11
2.8
0.15
4.8
14749
5252
0.15
98.8
2.11-2.19
2.8
0.125
5.8
14289
5092
0.125
99
2.19-2.29
2.8
0.109
6.5
13722
4881
0.109
99
2.29-2.4
2.8
0.095
7.3
13130
4672
0.095
99
2.4-2.53
2.8
0.089
7.8
12497
4443
0.089
99.5
2.53-2.69
2.8
0.082
8.2
11808
4208
0.082
99.5
2.69-2.87
2.8
0.068
9.6
11230
4005
0.068
99.5
2.87-3.1
2.8
0.06
10.9
10368
3681
0.06
99.7
3.1-3.4
2.8
0.05
12.3
9563
3409
0.05
99.7
3.4-3.8
2.8
0.043
14.4
8681
3093
0.043
99.9
3.8-4.39
2.8
0.042
14.1
7688
2741
0.042
99.9
4.39-5.38
2.8
0.045
13
6517
2327
0.045
100
5.38-7.6
2.8
0.047
13.4
5009
1809
0.047
100
7.6-29.75
2.7
0.039
13.7
2687
992
0.039
98.4
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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
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: 多波長異常分散 / 解像度: 1.7→29.748 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.957 / Occupancy max: 1 / Occupancy min: 0.15 / SU B: 3.642 / SU ML: 0.062 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.088 / ESU R Free: 0.091 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 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 RECORD CONTAINS 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 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 4.CHLORIDE ANION AND ETHYLENE GLYCOL MOLECULES FROM CRYSTALLIZATION
Rfactor
反射数
%反射
Selection details
Rfree
0.178
4302
5 %
RANDOM
Rwork
0.139
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obs
0.141
85861
98.87 %
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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