解像度: 2.65→41.04 Å / Cor.coef. Fo:Fc: 0.9494 / Cor.coef. Fo:Fc free: 0.937 / 交差検証法: THROUGHOUT / σ(F): 0 詳細: THE LIGAND USED FOR SOAKING WAS 3- CHLORO-N,N-DIMETHYL-4-(2- (1-METHYL-1H-PYRAZOL-4-YL)-1H- PYRROLO(3,2-C)PYRIDIN-6- YLAMINO)BENZAMIDE BUT THE N-BOC PRECURSOR MODELLED HEREIN WAS DETECTED AS ...詳細: THE LIGAND USED FOR SOAKING WAS 3- CHLORO-N,N-DIMETHYL-4-(2- (1-METHYL-1H-PYRAZOL-4-YL)-1H- PYRROLO(3,2-C)PYRIDIN-6- YLAMINO)BENZAMIDE BUT THE N-BOC PRECURSOR MODELLED HEREIN WAS DETECTED AS AN IMPURITY AT LESS THAN 2 PERCENT BY LCMS.
Rfactor
反射数
%反射
Selection details
Rfree
0.2231
632
4.8 %
RANDOM
Rwork
0.1926
-
-
-
obs
0.1941
13226
98.81 %
-
原子変位パラメータ
Biso mean: 103.05 Å2
Baniso -1
Baniso -2
Baniso -3
1-
11.7705 Å2
0 Å2
0 Å2
2-
-
4.6966 Å2
0 Å2
3-
-
-
-16.4671 Å2
Refine analyze
Luzzati coordinate error obs: 0.514 Å
精密化ステップ
サイクル: LAST / 解像度: 2.65→41.04 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1951
0
57
8
2016
拘束条件
Refine-ID
タイプ
Dev ideal
数
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
2052
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.15
2792
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
671
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
47
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
319
HARMONIC
5
X-RAY DIFFRACTION
t_it
2052
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.83
X-RAY DIFFRACTION
t_other_torsion
22.53
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
276
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
2272
SEMIHARMONIC
4
LS精密化 シェル
解像度: 2.65→2.86 Å / Total num. of bins used: 7
Rfactor
反射数
%反射
Rfree
0.2434
136
5.16 %
Rwork
0.221
2500
-
all
0.2221
2636
-
obs
-
-
98.81 %
精密化 TLS
手法: refined / Origin x: 4.9899 Å / Origin y: 32.4446 Å / Origin z: 129.678 Å