構造決定の手法: 分子置換 開始モデル: in house structure 解像度: 1.94→47.84 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.947 / SU R Cruickshank DPI: 0.127 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.131 / SU Rfree Blow DPI: 0.12 / SU Rfree Cruickshank DPI: 0.117
Rfactor
反射数
%反射
Selection details
Rfree
0.217
2004
5.02 %
RANDOM
Rwork
0.194
-
-
-
obs
0.195
39951
99.7 %
-
原子変位パラメータ
Biso mean: 54.91 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.44 Å2
0 Å2
0 Å2
2-
-
-0.44 Å2
0 Å2
3-
-
-
0.88 Å2
Refine analyze
Luzzati coordinate error obs: 0.28 Å
精密化ステップ
サイクル: LAST / 解像度: 1.94→47.84 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2901
0
28
185
3114
拘束条件
Refine-ID
タイプ
Dev ideal
数
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.012
3014
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.19
4104
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
999
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
68
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
444
HARMONIC
5
X-RAY DIFFRACTION
t_it
3014
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
4.17
X-RAY DIFFRACTION
t_other_torsion
18.78
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
384
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
3409
SEMIHARMONIC
4
LS精密化 シェル
解像度: 1.94→1.99 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.2311
127
4.57 %
Rwork
0.2284
2654
-
all
0.2285
2781
-
obs
-
-
96.12 %
精密化 TLS
手法: refined / Origin x: -14.4979 Å / Origin y: -42.0101 Å / Origin z: 0.5109 Å