解像度: 1.9→41.01 Å / Num. obs: 36394 / % possible obs: 99.5 % / 冗長度: 5.6 % / Biso Wilson estimate: 39.46 Å2 / Rmerge(I) obs: 0.11 / Net I/σ(I): 13.6
反射 シェル
解像度: 1.9→1.95 Å / 冗長度: 3.6 % / Rmerge(I) obs: 0.684 / Mean I/σ(I) obs: 1.9 / Num. unique all: 2598 / % possible all: 97.2
-
解析
ソフトウェア
名称
バージョン
分類
MOSFLM
データ削減
SCALA
4.2)
データスケーリング
SHELX
モデル構築
autoSHARP
位相決定
SOLOMON
位相決定
REFMAC
5.2.0003
精密化
CCP4
(SCALA)
データスケーリング
SHELX
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 1.9→41.01 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.941 / SU B: 6.093 / SU ML: 0.088 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.129 / ESU R Free: 0.122 / 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. THE DENSITY FOR LOOP 78-83,330-335 ARE POOR, MODEL FOR THESE TWO LOOPS ARE LESS RELIABLE 3. BIOLOGICAL UNIT AS A DIMER IS INFERRED FROM ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 2. THE DENSITY FOR LOOP 78-83,330-335 ARE POOR, MODEL FOR THESE TWO LOOPS ARE LESS RELIABLE 3. BIOLOGICAL UNIT AS A DIMER IS INFERRED FROM HOMOLOGOUS PROTEINS (1A05,1CM7)
Rfactor
反射数
%反射
Selection details
Rfree
0.21822
1801
5 %
RANDOM
Rwork
0.18779
-
-
-
obs
0.18934
34079
98.15 %
-
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
原子変位パラメータ
Biso mean: 30.46 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.45 Å2
0.73 Å2
0 Å2
2-
-
1.45 Å2
0 Å2
3-
-
-
-2.18 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.9→41.01 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2723
0
1
106
2830
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.018
0.022
2785
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
2647
X-RAY DIFFRACTION
r_angle_refined_deg
1.673
1.959
3775
X-RAY DIFFRACTION
r_angle_other_deg
0.872
3
6101
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.197
5
361
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.297
23.333
105
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.779
15
472
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.243
15
18
X-RAY DIFFRACTION
r_chiral_restr
0.109
0.2
435
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
3092
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
543
X-RAY DIFFRACTION
r_nbd_refined
0.211
0.2
556
X-RAY DIFFRACTION
r_nbd_other
0.178
0.2
2660
X-RAY DIFFRACTION
r_nbtor_other
0.087
0.2
1671
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.164
0.2
99
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.146
0.2
18
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.219
0.2
65
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.129
0.2
3
X-RAY DIFFRACTION
r_mcbond_it
2.902
3
1845
X-RAY DIFFRACTION
r_mcbond_other
0.748
3
736
X-RAY DIFFRACTION
r_mcangle_it
3.795
5
2882
X-RAY DIFFRACTION
r_scbond_it
6.495
8
1061
X-RAY DIFFRACTION
r_scangle_it
8.908
11
893
X-RAY DIFFRACTION
r_nbtor_refined
0.178
0.2
1392
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
0.262
125
5.36 %
Rwork
0.229
2207
-
obs
-
-
87.67 %
精密化 TLS
手法: refined / Origin x: 18.1169 Å / Origin y: 86.0493 Å / Origin z: 21.2791 Å