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: 1.54178 Å / 相対比: 1
反射
解像度: 1.62→37.92 Å / Num. obs: 15543 / % possible obs: 91.7 % / 冗長度: 2.7 % / Rmerge(I) obs: 0.041 / Net I/σ(I): 17.5
反射 シェル
解像度: 1.62→1.71 Å / 冗長度: 1.5 % / Rmerge(I) obs: 0.331 / Mean I/σ(I) obs: 2.7 / Num. unique obs: 1831 / % possible all: 76.2
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.8.0257
精密化
XDS
データ削減
Aimless
データスケーリング
精密化
構造決定の手法: 分子置換 開始モデル: in house structure 解像度: 1.624→37.919 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.918 / SU B: 2.393 / SU ML: 0.08 / 交差検証法: FREE R-VALUE / ESU R: 0.117 / ESU R Free: 0.115 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.2246
750
4.845 %
Rwork
0.1826
14731
-
all
0.185
-
-
obs
-
15481
90.872 %
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: BABINET MODEL PLUS MASK
原子変位パラメータ
Biso mean: 18.456 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.356 Å2
0 Å2
0 Å2
2-
-
0.308 Å2
-0 Å2
3-
-
-
-0.664 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.624→37.919 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1061
0
34
224
1319
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.013
1138
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1041
X-RAY DIFFRACTION
r_angle_refined_deg
1.213
1.66
1552
X-RAY DIFFRACTION
r_angle_other_deg
1.212
1.618
2446
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.07
5
128
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.962
25.088
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.461
15
199
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.433
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.058
0.2
145
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
1221
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
212
X-RAY DIFFRACTION
r_nbd_refined
0.197
0.2
229
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.174
0.2
957
X-RAY DIFFRACTION
r_nbtor_refined
0.171
0.2
542
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.077
0.2
397
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.14
0.2
139
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.022
0.2
1
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.105
0.2
12
X-RAY DIFFRACTION
r_nbd_other
0.196
0.2
40
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.156
0.2
28
X-RAY DIFFRACTION
r_mcbond_it
1.444
2.274
512
X-RAY DIFFRACTION
r_mcbond_other
1.431
2.26
511
X-RAY DIFFRACTION
r_mcangle_it
2.439
5.085
640
X-RAY DIFFRACTION
r_mcangle_other
2.437
5.109
641
X-RAY DIFFRACTION
r_scbond_it
1.806
2.497
626
X-RAY DIFFRACTION
r_scbond_other
1.805
2.497
627
X-RAY DIFFRACTION
r_scangle_it
2.973
5.446
912
X-RAY DIFFRACTION
r_scangle_other
2.971
5.446
913
X-RAY DIFFRACTION
r_lrange_it
5.433
21.224
1415
X-RAY DIFFRACTION
r_lrange_other
5.431
21.216
1416
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20