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: 0.91742 Å / 相対比: 1
反射
解像度: 1.56→60.5 Å / Num. obs: 21044 / % possible obs: 99.6 % / Observed criterion σ(I): 2 / 冗長度: 4 % / Biso Wilson estimate: 22.16 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 21
反射 シェル
解像度: 1.56→1.75 Å / % possible all: 98.7
-
解析
ソフトウェア
名称: BUSTER / バージョン: 2.11.6 / 分類: 精密化
精密化
構造決定の手法: OTHER / 解像度: 1.56→44.47 Å / Cor.coef. Fo:Fc: 0.9482 / Cor.coef. Fo:Fc free: 0.9275 / SU R Cruickshank DPI: 0.093 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.096 / SU Rfree Blow DPI: 0.097 / SU Rfree Cruickshank DPI: 0.096 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
0.2424
993
4.72 %
RANDOM
Rwork
0.2038
-
-
-
obs
0.2055
21044
98.99 %
-
原子変位パラメータ
Biso mean: 23.38 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.5228 Å2
0 Å2
0 Å2
2-
-
2.0354 Å2
0 Å2
3-
-
-
-2.5583 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.56→44.47 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1198
0
36
74
1308
拘束条件
Refine-ID
タイプ
Dev ideal
数
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
1313
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.11
1802
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
438
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
31
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
194
HARMONIC
5
X-RAY DIFFRACTION
t_it
1313
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
4.26
X-RAY DIFFRACTION
t_other_torsion
14.85
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
162
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
1503
SEMIHARMONIC
4
LS精密化 シェル
解像度: 1.56→1.64 Å / Total num. of bins used: 11
Rfactor
反射数
%反射
Rfree
0.2432
128
4.86 %
Rwork
0.2186
2508
-
all
0.2198
2636
-
obs
-
-
98.99 %
精密化 TLS
手法: refined / Origin x: 14.3546 Å / Origin y: 19.3266 Å / Origin z: 9.4269 Å