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 Å / 相対比: 1
反射
解像度: 1.72→33.792 Å / Num. obs: 12813 / % possible obs: 96.4 % / 冗長度: 6.5 % / CC1/2: 0.991 / Rmerge(I) obs: 0.155 / Net I/σ(I): 10.4
反射 シェル
解像度: 1.72→1.75 Å / Rmerge(I) obs: 0.738 / Mean I/σ(I) obs: 3.2 / Num. unique obs: 698 / CC1/2: 0.681
Serial crystallography sample delivery
手法: fixed target
-
解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.8.0415
精密化
XDS
データ削減
Aimless
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 / 解像度: 1.72→33.792 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.941 / SU B: 2.9 / SU ML: 0.091 / 交差検証法: THROUGHOUT / ESU R: 0.129 / ESU R Free: 0.13 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.2155
639
4.991 %
Rwork
0.1572
12165
-
all
0.16
-
-
obs
-
12804
95.724 %
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: 19.474 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.008 Å2
0 Å2
0.006 Å2
2-
-
-0.005 Å2
0 Å2
3-
-
-
-0.005 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.72→33.792 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1194
0
68
144
1406
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.012
1292
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
1214
X-RAY DIFFRACTION
r_angle_refined_deg
1.973
1.725
1755
X-RAY DIFFRACTION
r_angle_other_deg
0.525
1.629
2813
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.238
5
151
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
5.934
5
2
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.74
10
229
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
16.876
10
53
X-RAY DIFFRACTION
r_chiral_restr
0.071
0.2
184
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
1438
X-RAY DIFFRACTION
r_gen_planes_other
0.008
0.02
262
X-RAY DIFFRACTION
r_nbd_refined
0.218
0.2
318
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.178
0.2
1098
X-RAY DIFFRACTION
r_nbtor_refined
0.177
0.2
638
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.069
0.2
640
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.224
0.2
102
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.199
0.2
20
X-RAY DIFFRACTION
r_nbd_other
0.209
0.2
68
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.15
0.2
24
X-RAY DIFFRACTION
r_mcbond_it
1.752
1.819
607
X-RAY DIFFRACTION
r_mcbond_other
1.739
1.818
607
X-RAY DIFFRACTION
r_mcangle_it
2.786
3.252
757
X-RAY DIFFRACTION
r_mcangle_other
2.799
3.261
758
X-RAY DIFFRACTION
r_scbond_it
2.839
2.236
685
X-RAY DIFFRACTION
r_scbond_other
2.838
2.238
686
X-RAY DIFFRACTION
r_scangle_it
4.386
3.903
998
X-RAY DIFFRACTION
r_scangle_other
4.384
3.905
999
X-RAY DIFFRACTION
r_lrange_it
6.638
24.484
1626
X-RAY DIFFRACTION
r_lrange_other
6.535
22.378
1580
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20