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: 1 Å / 相対比: 1
反射
解像度: 1.88→45.64 Å / Num. obs: 12301 / % possible obs: 99.8 % / 冗長度: 12.1 % / CC1/2: 0.832 / Net I/σ(I): 9.5
反射 シェル
解像度: 1.88→1.92 Å / Mean I/σ(I) obs: 1.4 / Num. unique obs: 766 / CC1/2: 0.598 / % possible all: 99.5
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.8.0267
精密化
XDS
データ削減
Aimless
データスケーリング
PHASER
2.8.3
位相決定
精密化
構造決定の手法: 分子置換 / 解像度: 1.9→42.29 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.85 / SU B: 12.679 / SU ML: 0.179 / 交差検証法: THROUGHOUT / ESU R Free: 0.201 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.29209
631
5.3 %
RANDOM
Rwork
0.20201
-
-
-
obs
0.20697
11220
99.78 %
-
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: 21.459 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.83 Å2
-0 Å2
-0 Å2
2-
-
-1.62 Å2
0 Å2
3-
-
-
2.46 Å2
精密化ステップ
サイクル: 1 / 解像度: 1.9→42.29 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1316
0
0
78
1394
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.013
1381
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1267
X-RAY DIFFRACTION
r_angle_refined_deg
1.571
1.636
1870
X-RAY DIFFRACTION
r_angle_other_deg
1.413
1.59
2931
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.482
5
172
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.129
23.75
72
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.396
15
237
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.308
15
5
X-RAY DIFFRACTION
r_chiral_restr
0.085
0.2
169
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
1605
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
329
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
1.462
1.74
676
X-RAY DIFFRACTION
r_mcbond_other
1.461
5.004
675
X-RAY DIFFRACTION
r_scbond_it
1.997
1.212
705
X-RAY DIFFRACTION
r_scbond_other
1.996
2.74
705
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_scangle_other
2.524
9.205
1020
X-RAY DIFFRACTION
r_rigid_bond_restr
3.99
3
1360
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
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
0.446
46
-
Rwork
0.44
793
-
obs
-
-
99.41 %
精密化 TLS
手法: refined / Origin x: 8.4463 Å / Origin y: 2.2475 Å / Origin z: 10.4554 Å