解像度: 2→2.03 Å / 冗長度: 2.6 % / Rmerge(I) obs: 0.79 / Mean I/σ(I) obs: 1.23 / Num. unique all: 1142 / Rsym value: 0.79 / % possible all: 76.7
-
解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.1.24
精密化
DENZO
データ削減
SCALEPACK
データスケーリング
SHELXD
位相決定
SHARP
位相決定
ARP/wARP
モデル構築
精密化
構造決定の手法: 単波長異常分散 / 解像度: 2→49.39 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.897 / SU B: 5.071 / SU ML: 0.139 / 交差検証法: THROUGHOUT / ESU R: 0.212 / ESU R Free: 0.206 / 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
0.28106
542
4.8 %
RANDOM
Rwork
0.20213
-
-
-
all
0.20572
-
-
-
obs
0.20572
10829
97.31 %
-
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: 25.358 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.32 Å2
0 Å2
0 Å2
2-
-
1.32 Å2
0 Å2
3-
-
-
-2.64 Å2
精密化ステップ
サイクル: LAST / 解像度: 2→49.39 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1237
0
0
125
1362
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.02
0.021
1282
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
1173
X-RAY DIFFRACTION
r_angle_refined_deg
1.689
1.938
1738
X-RAY DIFFRACTION
r_angle_other_deg
1.407
3
2705
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.052
5
161
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
X-RAY DIFFRACTION
r_chiral_restr
0.108
0.2
192
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
1438
X-RAY DIFFRACTION
r_gen_planes_other
0.003
0.02
272
X-RAY DIFFRACTION
r_nbd_refined
0.218
0.2
377
X-RAY DIFFRACTION
r_nbd_other
0.263
0.2
1394
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
0.151
0.2
1103
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.223
0.2
74
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
0.172
0.2
32
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.307
0.2
61
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.212
0.2
11
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_mcbond_it
1.011
1.5
799
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.795
2
1291
X-RAY DIFFRACTION
r_scbond_it
3.114
3
483
X-RAY DIFFRACTION
r_scangle_it
5.059
4.5
447
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: 2.004→2.056 Å / Total num. of bins used: 20 /