温度: 290 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 6 詳細: 40 mM sodium cacodylate (pH 7.0), 12 mM spermine, 80 mM KCl, 10% (v/v) MPD equilibrated against 35% MPD with oligo concentration of 1 mM, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K
% possible obs: 97.3 % / Rmerge(I) obs: 0.23 / Mean I/σ(I) obs: 3.37
-
解析
ソフトウェア
名称
バージョン
分類
XFIT
データ削減
REFMAC
5
精密化
DENZO
データ削減
SCALEPACK
データスケーリング
精密化
解像度: 2.35→34.92 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.952 / SU ML: 0.325 / 交差検証法: THROUGHOUT / ESU R: 0.376 / ESU R Free: 0.286 / 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
0.26779
104
4.4 %
RANDOM
Rwork
0.22639
-
-
-
obs
0.22841
2286
96.41 %
-
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: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK
原子変位パラメータ
Biso mean: 41.349 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-2.92 Å2
0 Å2
-0.01 Å2
2-
-
3.32 Å2
0 Å2
3-
-
-
-0.41 Å2
Refine analyze
Num. disordered residues: 0 / Occupancy sum hydrogen: 0 / Occupancy sum non hydrogen: 426
精密化ステップ
サイクル: LAST / 解像度: 2.35→34.92 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
0
404
0
43
447
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.067
0.021
452
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
181
X-RAY DIFFRACTION
r_angle_refined_deg
2.195
3
694
X-RAY DIFFRACTION
r_angle_other_deg
1.463
3
459
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
X-RAY DIFFRACTION
r_chiral_restr
0.518
0.2
60
X-RAY DIFFRACTION
r_gen_planes_refined
0.033
0.02
208
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
0.268
0.3
131
X-RAY DIFFRACTION
r_nbd_other
0.329
0.3
226
X-RAY DIFFRACTION
r_nbtor_other
0.157
0.5
2
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.523
0.5
31
X-RAY DIFFRACTION
r_xyhbond_nbd_other
0.025
0.5
1
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.155
0.3
20
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.213
0.3
19
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.204
0.5
11
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_mcbond_it
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS精密化 シェル
解像度: 2.35→2.411 Å / Total num. of bins used: 20 /
Rfactor
反射数
Rfree
0.393
7
Rwork
0.297
157
拘束条件
*PLUS
Refine-ID
タイプ
Dev ideal
X-RAY DIFFRACTION
r_bond_d
0.067
X-RAY DIFFRACTION
r_angle_d
X-RAY DIFFRACTION
r_angle_deg
2.195
LS精密化 シェル
*PLUS
Rfactor Rfree: 0.44 / Total num. of bins used: 20 / Rfactor obs: 0.31