構造決定の手法: OTHER 開始モデル: NONE 解像度: 1.67→36.31 Å / Cor.coef. Fo:Fc: 0.9466 / Cor.coef. Fo:Fc free: 0.9242 / SU R Cruickshank DPI: 0.127 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.141 / SU Rfree Blow DPI: 0.122 / SU Rfree Cruickshank DPI: 0.116 詳細: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
反射数
%反射
Selection details
Rfree
0.2101
736
4.98 %
RANDOM
Rwork
0.1795
-
-
-
obs
0.1811
14775
84.61 %
-
原子変位パラメータ
Biso mean: 17.31 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.6491 Å2
0 Å2
0 Å2
2-
-
0.7065 Å2
0 Å2
3-
-
-
-1.3556 Å2
Refine analyze
Luzzati coordinate error obs: 0.178 Å
精密化ステップ
サイクル: LAST / 解像度: 1.67→36.31 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1226
0
30
176
1432
拘束条件
Refine-ID
タイプ
Dev ideal
数
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
1303
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.06
1769
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
443
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
34
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
193
HARMONIC
5
X-RAY DIFFRACTION
t_it
1303
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
4.15
X-RAY DIFFRACTION
t_other_torsion
14.6
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
156
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
1586
SEMIHARMONIC
4
LS精密化 シェル
解像度: 1.67→1.8 Å / Total num. of bins used: 7
Rfactor
反射数
%反射
Rfree
0.2249
73
5.42 %
Rwork
0.19
1273
-
all
0.192
1346
-
obs
-
-
84.61 %
精密化 TLS
手法: refined / Origin x: 14.4079 Å / Origin y: 19.8457 Å / Origin z: 9.541 Å