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: 0.9184 Å / 相対比: 1
反射
解像度: 2.167→46.303 Å / Num. obs: 38659 / % possible obs: 99.7 % / 冗長度: 5.01 % / CC1/2: 0.998 / Rrim(I) all: 0.138 / Net I/σ(I): 10.85
反射 シェル
解像度: 2.17→2.3 Å / Mean I/σ(I) obs: 1.71 / Num. unique obs: 6104 / CC1/2: 0.651
-
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
XSCALE
データスケーリング
MOLREP
位相決定
精密化
構造決定の手法: 分子置換 開始モデル: in house model 解像度: 2.167→46.303 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.932 / WRfactor Rfree: 0.227 / WRfactor Rwork: 0.191 / SU B: 8.099 / SU ML: 0.187 / Average fsc free: 0.8409 / Average fsc work: 0.8539 / 交差検証法: THROUGHOUT / ESU R: 0.237 / ESU R Free: 0.197 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.2513
1932
5.001 %
Rwork
0.2133
36701
-
all
0.215
-
-
obs
-
38633
99.634 %
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 BULK SOLVENT
原子変位パラメータ
Biso mean: 48.702 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.289 Å2
-0 Å2
-0 Å2
2-
-
2.981 Å2
0 Å2
3-
-
-
-2.692 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.167→46.303 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
4440
0
64
106
4610
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
4594
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
4364
X-RAY DIFFRACTION
r_angle_refined_deg
1.22
1.657
6216
X-RAY DIFFRACTION
r_angle_other_deg
1.107
1.591
10025
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.009
5
564
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.548
24.133
225
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.796
15
818
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.357
15
18
X-RAY DIFFRACTION
r_chiral_restr
0.043
0.2
604
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
5136
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
964
X-RAY DIFFRACTION
r_nbd_refined
0.171
0.2
902
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.167
0.2
4097
X-RAY DIFFRACTION
r_nbtor_refined
0.151
0.2
2206
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.073
0.2
2098
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.119
0.2
140
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.167
0.2
9
X-RAY DIFFRACTION
r_nbd_other
0.172
0.2
80
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.163
0.2
7
X-RAY DIFFRACTION
r_xyhbond_nbd_other
0.014
0.2
1
X-RAY DIFFRACTION
r_mcbond_it
3.577
3.314
2263
X-RAY DIFFRACTION
r_mcbond_other
3.576
3.313
2261
X-RAY DIFFRACTION
r_mcangle_it
5.77
11.154
2818
X-RAY DIFFRACTION
r_mcangle_other
5.769
11.156
2819
X-RAY DIFFRACTION
r_scbond_it
4.251
3.615
2330
X-RAY DIFFRACTION
r_scbond_other
4.25
3.616
2331
X-RAY DIFFRACTION
r_scangle_it
7.29
11.931
3395
X-RAY DIFFRACTION
r_scangle_other
7.289
11.931
3396
X-RAY DIFFRACTION
r_lrange_it
9.351
60.2
4992
X-RAY DIFFRACTION
r_lrange_other
9.356
60.216
4981
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20