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: 1.072 Å / 相対比: 1
反射
解像度: 2.4→41.4 Å / Num. obs: 26695 / % possible obs: 99.1 % / Observed criterion σ(I): -3 / 冗長度: 16.1 % / Biso Wilson estimate: 64.23 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 26.6
反射 シェル
解像度: 2.4→2.5 Å / 冗長度: 10.8 % / Rmerge(I) obs: 0.86 / Mean I/σ(I) obs: 2.8 / % possible all: 95
-
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: 2.4→28.76 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.9478 / 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 SO4 GOL. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=2779. NUMBER WITH APPROX DEFAULT CCP4 ATOM ...詳細: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=ZN SAM SO4 GOL. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=2779. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=53. NUMBER TREATED BY BAD NON- BONDED CONTACTS=2.
Rfactor
反射数
%反射
Selection details
Rfree
0.2041
1157
4.33 %
RANDOM
Rwork
0.1759
-
-
-
obs
0.1771
26695
-
-
原子変位パラメータ
Biso mean: 86.87 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.0759 Å2
0 Å2
0 Å2
2-
-
2.0759 Å2
0 Å2
3-
-
-
-4.1519 Å2
Refine analyze
Luzzati coordinate error obs: 0.371 Å
精密化ステップ
サイクル: LAST / 解像度: 2.4→28.76 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2692
0
55
67
2814
拘束条件
Refine-ID
タイプ
Dev ideal
数
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
2824
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.12
3829
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
973
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
414
HARMONIC
5
X-RAY DIFFRACTION
t_it
2824
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
1
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
2.9
X-RAY DIFFRACTION
t_other_torsion
19.75
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
349
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
3243
SEMIHARMONIC
4
LS精密化 シェル
解像度: 2.4→2.5 Å / Total num. of bins used: 13
Rfactor
反射数
%反射
Rfree
0.2803
130
4.6 %
Rwork
0.2353
2697
-
all
0.2373
2827
-
精密化 TLS
手法: refined / Origin x: 5.0264 Å / Origin y: 31.5862 Å / Origin z: 37.8066 Å