温度: 293 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 6.5 詳細: 100 mM Bis-Tris at pH 6.5, 20% (w/v) PEG3350, 0.1 M ammonium acetate, the crystal was soaked with 1mM inhibitor.
-
データ収集
回折
平均測定温度: 100 K / Serial crystal experiment: N
放射光源
由来: シンクロトロン / サイト: Australian Synchrotron / ビームライン: MX1 / 波長: 0.9537 Å
解像度: 2.2→42.03 Å / Cor.coef. Fo:Fc: 0.861 / Cor.coef. Fo:Fc free: 0.833 / SU R Cruickshank DPI: 0.318 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.323 / SU Rfree Blow DPI: 0.229 / SU Rfree Cruickshank DPI: 0.231 詳細: SF FILE CONTAINS FRIEDEL PAIRS UNDER I/F_MINUS AND I/F_PLUS COLUMNS.
Rfactor
反射数
%反射
Selection details
Rfree
0.262
482
4.46 %
RANDOM
Rwork
0.218
-
-
-
obs
0.22
10818
97.8 %
-
原子変位パラメータ
Biso mean: 27.4 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-5.5343 Å2
0 Å2
7.6884 Å2
2-
-
2.2229 Å2
0 Å2
3-
-
-
3.3114 Å2
Refine analyze
Luzzati coordinate error obs: 0.35 Å
精密化ステップ
サイクル: 1 / 解像度: 2.2→42.03 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1597
0
28
81
1706
拘束条件
Refine-ID
タイプ
Dev ideal
数
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
1677
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.04
2286
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
576
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
35
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
250
HARMONIC
5
X-RAY DIFFRACTION
t_it
1677
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.71
X-RAY DIFFRACTION
t_other_torsion
18.58
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
211
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
1960
SEMIHARMONIC
4
LS精密化 シェル
解像度: 2.2→2.46 Å / Rfactor Rfree error: 0 / Total num. of bins used: 5