解像度: 2.24→2.29 Å / % possible obs: 87.3 % / Num. measured obs: 2995 / Χ2: 0.812
-
位相決定
Phasing MR
Method rotation: fast direct
-
解析
ソフトウェア
名称
バージョン
分類
NB
DENZO
データ削減
SCALEPACK
データスケーリング
CNS
精密化
REFMAC
精密化
PDB_EXTRACT
1.7
データ抽出
HKL-2000
データ削減
CNS
位相決定
精密化
構造決定の手法: 分子置換 / 解像度: 2.244→48.22 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.939 / SU B: 4.367 / SU ML: 0.108 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.171 / 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
0.21035
2544
5.1 %
RANDOM
Rwork
0.18344
-
-
-
obs
0.1848
47044
94.57 %
-
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: 31.343 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.52 Å2
0 Å2
0 Å2
2-
-
0.52 Å2
0 Å2
3-
-
-
-1.04 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.244→48.22 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
5372
0
0
374
5746
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.012
0.021
5528
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
4842
X-RAY DIFFRACTION
r_angle_refined_deg
1.264
1.933
7551
X-RAY DIFFRACTION
r_angle_other_deg
0.837
3
11210
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.091
5
680
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
0.079
0.2
792
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
6324
X-RAY DIFFRACTION
r_gen_planes_other
0.004
0.02
1206
X-RAY DIFFRACTION
r_nbd_refined
0.202
0.2
1077
X-RAY DIFFRACTION
r_nbd_other
0.24
0.2
5679
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
0.083
0.2
3021
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.132
0.2
289
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
0.29
0.2
4
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.28
0.2
49
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.11
0.2
8
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
0.639
1.5
3413
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.138
2
5488
X-RAY DIFFRACTION
r_scbond_it
1.504
3
2115
X-RAY DIFFRACTION
r_scangle_it
2.474
4.5
2063
X-RAY DIFFRACTION
r_rigid_bond_restr
0.861
2
5528
X-RAY DIFFRACTION
r_sphericity_free
2.591
2
374
X-RAY DIFFRACTION
r_sphericity_bonded
1.006
2
5373
LS精密化 シェル
解像度: 2.244→2.302 Å / Total num. of bins used: 20 /