- PDB-2qec: Crystal structure of histone acetyltransferase HPA2 and related a... -
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基本情報
登録情報
データベース: PDB / ID: 2qec
タイトル
Crystal structure of histone acetyltransferase HPA2 and related acetyltransferase (NP_600742.1) from Corynebacterium glutamicum ATCC 13032 at 1.90 A resolution
要素
Histone acetyltransferase HPA2 and related acetyltransferases
キーワード
TRANSFERASE / NP_600742.1 / histone acetyltransferase HPA2 and related acetyltransferase / Acetyltransferase (GNAT) family / Structural Genomics / Joint Center for Structural Genomics / JCSG / Protein Structure Initiative / PSI-2
1. THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED ...1. THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE, FOLLOWED BY THE TARGET SEQUENCE. 2. THE CONSTRUCT WAS ENGINEERED WITH THE FOLLOWING MUTATION: A29T.
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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: 2
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試料調製
結晶
ID
マシュー密度 (Å3/Da)
溶媒含有率 (%)
解説
1
3.67
66.5
DATA FROM A SE-MET CONTAINING CRYSTAL IN SPACEGROUP P6(2)22 WAS USED FOR THE MAD PHASING EXPERIMENTS AT 2.30 ANGSTROM RESOLUTION. THIS MAD STRUCTURE WAS USED AS A MOLECULAR REPLACEMENT MODEL TO PHASE THIS STRUCTURE AT 1.90 ANGSTROM RESOLUTION IN THE P6(5)22 SPACEGROUP.
解像度: 1.9→27.64 Å / Num. obs: 27197 / % possible obs: 99.5 % / 冗長度: 17.62 % / Biso Wilson estimate: 32.59 Å2 / Rmerge(I) obs: 0.071 / Net I/σ(I): 17.36
反射 シェル
解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Diffraction-ID
% possible all
1.9-1.97
0.905
2
29060
1,2
99.3
1.97-2.05
0.624
2.8
29134
1,2
99
2.05-2.14
0.422
4
27573
1,2
99.3
2.14-2.25
0.411
5.9
47227
1,2
99.5
2.25-2.39
0.333
8.3
57039
1,2
99.4
2.39-2.58
0.226
11.7
59495
1,2
99.6
2.58-2.84
0.144
17.3
57836
1,2
99.8
2.84-3.25
0.086
27.1
57913
1,2
99.8
3.25-4.08
0.051
42
56376
1,2
99.9
4.08-27.64
0.036
51.7
57459
1,2
99.5
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位相決定
位相決定
手法
多波長異常分散
分子置換
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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
REFMAC
5.2.0005
精密化
XSCALE
データスケーリング
PDB_EXTRACT
2
データ抽出
Blu-Ice
v5.0
データ収集
XDS
データ削減
MOSFLM
データ削減
SCALA
データスケーリング
SHELXD
位相決定
autoSHARP
位相決定
PHASER
位相決定
精密化
構造決定の手法: 多波長異常分散, 分子置換 / 解像度: 1.9→27.64 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.94 / SU B: 6.388 / SU ML: 0.096 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.106 / ESU R Free: 0.116 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 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 RECORD CONTAINS RESIDUAL B FACTORS ONLY. 4. ETHYLENE GLYCOL WAS MODELED BASED ON CRYO CONDITIONS. 5. RESIDUES 83-94, 103, 107-115 ARE DISORDERED AND WERE NOT MODELED. 6. ASP 186 IS A RAMACHANDRAN OUTLIER AND IS LOCATED IN POOR DENSITY.
Rfactor
反射数
%反射
Selection details
Rfree
0.242
1363
5 %
RANDOM
Rwork
0.193
-
-
-
all
0.195
-
-
-
obs
0.195
27120
99.48 %
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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: MASK
原子変位パラメータ
Biso mean: 41.353 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.77 Å2
0.89 Å2
0 Å2
2-
-
1.77 Å2
0 Å2
3-
-
-
-2.66 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.9→27.64 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1375
0
36
151
1562
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
1457
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1357
X-RAY DIFFRACTION
r_angle_refined_deg
1.609
1.975
1977
X-RAY DIFFRACTION
r_angle_other_deg
1.095
3
3139
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.529
5
183
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.366
23.158
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.391
15
206
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.97
15
9
X-RAY DIFFRACTION
r_chiral_restr
0.149
0.2
220
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1595
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
290
X-RAY DIFFRACTION
r_nbd_refined
0.225
0.2
286
X-RAY DIFFRACTION
r_nbd_other
0.187
0.2
1311
X-RAY DIFFRACTION
r_nbtor_refined
0.181
0.2
691
X-RAY DIFFRACTION
r_nbtor_other
0.086
0.2
834
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.205
0.2
105
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.037
0.2
6
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.195
0.2
73
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.2
0.2
13
X-RAY DIFFRACTION
r_mcbond_it
2.37
3
942
X-RAY DIFFRACTION
r_mcbond_other
0.603
3
363
X-RAY DIFFRACTION
r_mcangle_it
3.613
5
1471
X-RAY DIFFRACTION
r_scbond_it
5.4
8
601
X-RAY DIFFRACTION
r_scangle_it
7.142
11
503
LS精密化 シェル
解像度: 1.9→1.949 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.377
87
-
Rwork
0.285
1843
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obs
-
1930
99.13 %
精密化 TLS
手法: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
1.5341
-0.1742
1.0368
0.5747
0.6867
3.9742
0.0749
-0.0492
0.0814
-0.2093
-0.246
0.2036
-0.1457
-0.3169
0.1711
-0.0148
0.0085
-0.0784
-0.2175
-0.0622
-0.1478
14.851
26.013
4.503
2
0.6385
0.4625
-0.0444
4.1358
1.7665
1.7819
0.032
0.1007
-0.0192
-0.3209
-0.0852
-0.0303
-0.2008
-0.1311
0.0532
0.0135
-0.0208
-0.0382
-0.2329
0.0157
-0.1767
21.754
11.245
0.638
3
20.1585
20.5462
7.4903
49.7283
24.3809
49.3682
-0.0307
-0.9469
-0.8857
2.894
-0.8503
1.7972
1.8854
-2.7126
0.881
0.6811
0.0576
-0.0052
0.8726
-0.093
0.7619
-1.616
22.764
2.037
精密化 TLSグループ
Refine-ID: X-RAY DIFFRACTION / Selection: ALL / Auth asym-ID: A / Label asym-ID: A