BIOMOLECULE: 1 SEE REMARK 350 FOR THE PROGRAM GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN ... BIOMOLECULE: 1 SEE REMARK 350 FOR THE PROGRAM GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN THIS ENTRY. AUTHORS STATE THAT THE BIOLOGICAL UNIT OF THIS POLYPEPTIDE IS UNKNOWN.
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: 0.97931 Å / 相対比: 1
反射
解像度: 1.9→50 Å / Num. obs: 19430 / % possible obs: 99.6 % / 冗長度: 6.9 % / Rmerge(I) obs: 0.122 / Χ2: 1.512 / Net I/σ(I): 6.4
反射 シェル
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
1.9-1.97
5.4
0.709
1857
1.951
96.6
1.97-2.05
6.5
0.57
1894
0.834
99.7
2.05-2.14
6.8
0.468
1919
1.745
99.7
2.14-2.25
7.1
0.344
1928
1.233
99.8
2.25-2.39
7.3
0.266
1939
1.228
100
2.39-2.58
7.3
0.175
1923
1.004
100
2.58-2.84
7.3
0.127
1959
0.956
100
2.84-3.25
7.3
0.085
1948
1.206
100
3.25-4.09
7.2
0.07
1976
1.991
100
4.09-50
6.8
0.061
2087
3.032
99.8
-
位相決定
位相決定
手法: 単波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
DENZO
データ削減
SCALEPACK
データスケーリング
SHELX
位相決定
REFMAC
refmac_5.2.0019
精密化
PDB_EXTRACT
2
データ抽出
ADSC
Quantum
データ収集
HKL-2000
データ削減
精密化
構造決定の手法: 単波長異常分散 / 解像度: 1.95→28.51 Å / Cor.coef. Fo:Fc: 0.932 / Cor.coef. Fo:Fc free: 0.894 / WRfactor Rfree: 0.234 / WRfactor Rwork: 0.197 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.167 / ESU R Free: 0.159 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. Coot, arp/warp, molprobity programs have also been used in refinement
Rfactor
反射数
%反射
Selection details
Rfree
0.263
933
5.2 %
RANDOM
Rwork
0.219
-
-
-
all
0.222
-
-
-
obs
0.222
17990
99.78 %
-
溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK
原子変位パラメータ
Biso mean: 18.786 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.25 Å2
0 Å2
0 Å2
2-
-
-0.04 Å2
0 Å2
3-
-
-
-0.21 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.95→28.51 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1480
0
33
66
1579
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
1550
X-RAY DIFFRACTION
r_bond_other_d
0
0.02
1038
X-RAY DIFFRACTION
r_angle_refined_deg
1.46
1.982
2116
X-RAY DIFFRACTION
r_angle_other_deg
4.148
3
2537
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.479
5
186
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.986
24.366
71
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.731
15
263
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.76
15
7
X-RAY DIFFRACTION
r_chiral_restr
0.082
0.2
232
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1688
X-RAY DIFFRACTION
r_gen_planes_other
0.008
0.02
318
X-RAY DIFFRACTION
r_nbd_refined
0.203
0.2
289
X-RAY DIFFRACTION
r_nbd_other
0.229
0.2
941
X-RAY DIFFRACTION
r_nbtor_refined
0.181
0.2
713
X-RAY DIFFRACTION
r_nbtor_other
0.108
0.2
652
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.149
0.2
64
X-RAY DIFFRACTION
r_metal_ion_refined
0
0.2
1
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.149
0.2
8
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.21
0.2
35
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.162
0.2
14
X-RAY DIFFRACTION
r_mcbond_it
2.531
2
912
X-RAY DIFFRACTION
r_mcbond_other
0
2
362
X-RAY DIFFRACTION
r_mcangle_it
3.562
3
1490
X-RAY DIFFRACTION
r_scbond_it
2.604
2
638
X-RAY DIFFRACTION
r_scangle_it
3.409
3
622
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20