モノクロメーター: SI(111) / 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: 0.8726 Å / 相対比: 1
反射
解像度: 2.7→42.7 Å / Num. obs: 19684 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / 冗長度: 7.5 % / Biso Wilson estimate: 66.92 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 23.3
反射 シェル
解像度: 2.7→2.86 Å / 冗長度: 7.5 % / Rmerge(I) obs: 0.75 / Mean I/σ(I) obs: 3.4 / % possible all: 98
-
解析
ソフトウェア
名称
バージョン
分類
BUSTER
2.8.0
精密化
XDS
データ削減
XSCALE
データスケーリング
精密化
構造決定の手法: 単波長異常分散 / 解像度: 2.7→42.74 Å / Cor.coef. Fo:Fc: 0.9087 / Cor.coef. Fo:Fc free: 0.8775 / 交差検証法: THROUGHOUT / σ(F): 0 詳細: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=ZN SAM ASE SO4 GOL. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=2746. NUMBER WITH APPROX DEFAULT CCP4 ...詳細: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=ZN SAM ASE SO4 GOL. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=2746. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=79. NUMBER TREATED BY BAD NON- BONDED CONTACTS=1.
Rfactor
反射数
%反射
Selection details
Rfree
0.2122
829
4.22 %
RANDOM
Rwork
0.1633
-
-
-
obs
0.1653
19662
-
-
原子変位パラメータ
Biso mean: 69.91 Å2
Baniso -1
Baniso -2
Baniso -3
1-
20.8931 Å2
0 Å2
0 Å2
2-
-
20.8931 Å2
0 Å2
3-
-
-
-41.7861 Å2
Refine analyze
Luzzati coordinate error obs: 0.353 Å
精密化ステップ
サイクル: LAST / 解像度: 2.7→42.74 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2692
0
80
49
2821
拘束条件
Refine-ID
タイプ
Dev ideal
数
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
2831
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.13
3837
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
968
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
64
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
411
HARMONIC
5
X-RAY DIFFRACTION
t_it
2831
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
0
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
2.86
X-RAY DIFFRACTION
t_other_torsion
19.24
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
347
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
3167
SEMIHARMONIC
4
LS精密化 シェル
解像度: 2.7→2.85 Å / Total num. of bins used: 10
Rfactor
反射数
%反射
Rfree
0.2513
105
3.71 %
Rwork
0.2192
2723
-
all
0.2204
2828
-
精密化 TLS
手法: refined / Origin x: 5.2317 Å / Origin y: 31.3872 Å / Origin z: 39.8217 Å