- PDB-9qex: Structure of native leukocyte myeloperoxidase in complex with a t... -
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基本情報
登録情報
データベース: PDB / ID: 9qex
タイトル
Structure of native leukocyte myeloperoxidase in complex with a truncated version of the Staphylococcal Peroxidase Inhibitor SPIN and thiocyanate at pH 7.5
構造決定の手法: 分子置換 / 解像度: 1.903→101.192 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.935 / SU B: 8.169 / SU ML: 0.122 / 交差検証法: THROUGHOUT / ESU R: 0.199 / ESU R Free: 0.172 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Selection details
Rfree
0.2158
4245
4.911 %
RANDOM
Rwork
0.1682
82195
-
-
all
0.171
-
-
-
obs
-
86440
72.106 %
-
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 BULK SOLVENT
原子変位パラメータ
Biso mean: 38.466 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.128 Å2
0 Å2
0 Å2
2-
-
-0.128 Å2
0 Å2
3-
-
-
0.255 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.903→101.192 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
10063
0
373
775
11211
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.012
0.012
10709
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
9947
X-RAY DIFFRACTION
r_angle_refined_deg
2.009
1.847
14552
X-RAY DIFFRACTION
r_angle_other_deg
0.66
1.766
22884
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.865
5
1250
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
13.065
5
130
X-RAY DIFFRACTION
r_dihedral_angle_other_2_deg
0.779
5
2
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.04
10
1743
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
15.759
10
518
X-RAY DIFFRACTION
r_chiral_restr
0.092
0.2
1589
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
12811
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
2609
X-RAY DIFFRACTION
r_nbd_refined
0.255
0.2
2259
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.191
0.2
9466
X-RAY DIFFRACTION
r_nbtor_refined
0.181
0.2
5284
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.085
0.2
5644
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.168
0.2
633
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.132
0.2
6
X-RAY DIFFRACTION
r_metal_ion_refined
0.088
0.2
6
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.243
0.2
45
X-RAY DIFFRACTION
r_nbd_other
0.19
0.2
107
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.542
0.2
47
X-RAY DIFFRACTION
r_mcbond_it
2.104
2.063
5030
X-RAY DIFFRACTION
r_mcbond_other
2.104
2.063
5030
X-RAY DIFFRACTION
r_mcangle_it
2.96
3.689
6260
X-RAY DIFFRACTION
r_mcangle_other
2.96
3.69
6261
X-RAY DIFFRACTION
r_scbond_it
3.196
2.418
5679
X-RAY DIFFRACTION
r_scbond_other
3.196
2.418
5680
X-RAY DIFFRACTION
r_scangle_it
4.725
4.327
8292
X-RAY DIFFRACTION
r_scangle_other
4.724
4.327
8293
X-RAY DIFFRACTION
r_lrange_it
6.4
26.376
43720
X-RAY DIFFRACTION
r_lrange_other
6.351
26.113
43143
X-RAY DIFFRACTION
r_ncsr_local_group_1
0.082
0.05
15342
X-RAY DIFFRACTION
r_ncsr_local_group_2
0.147
0.05
1621
X-RAY DIFFRACTION
r_ncsr_local_group_3
0.107
0.05
2870
Refine LS restraints NCS
Ens-ID
Dom-ID
Auth asym-ID
Refine-ID
タイプ
Rms dev position (Å)
Weight position
1
1
B
X-RAY DIFFRACTION
Localncs
0.082
0.05008
1
2
D
X-RAY DIFFRACTION
Localncs
0.082
0.05008
2
3
E
X-RAY DIFFRACTION
Localncs
0.14714
0.05007
2
4
F
X-RAY DIFFRACTION
Localncs
0.14714
0.05007
3
5
A
X-RAY DIFFRACTION
Localncs
0.10681
0.05008
3
6
C
X-RAY DIFFRACTION
Localncs
0.10681
0.05008
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20