SEQUENCE THE AUTHORS FOUND TWO PEPTIDE CHAINS X AND Y BOUND TO MOLECULES B AND C, RESPECTIVELY. ... SEQUENCE THE AUTHORS FOUND TWO PEPTIDE CHAINS X AND Y BOUND TO MOLECULES B AND C, RESPECTIVELY. SINCE THE CHAINS X AND Y ARE UNEXPECTED RESULTS FROM THE CRYSTAL STRUCTURE ANALYSIS, AUTHORS DO NOT KNOW THE EXACT SEQUENCE OF THESE PEPTIDES. THE SEQUENCE OF THE RESIDUES IN THESE TWO CHAINS HAS BEEN ASSIGNED BY THE AUTHORS ACCORDING TO THE ELECTRON DENSITY MAP.
モノクロメーター: Si 111 channel / プロトコル: MAD / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
ID
波長 (Å)
相対比
1
0.9794
1
2
0.9796
1
反射
解像度: 2.2→46.78 Å / Num. all: 73588 / Num. obs: 69099 / % possible obs: 93.9 % / Observed criterion σ(I): 2 / 冗長度: 4.1 % / Biso Wilson estimate: 57 Å2 / Rmerge(I) obs: 0.099 / Net I/σ(I): 17.1
反射 シェル
解像度: 2.2→2.26 Å / 冗長度: 1.7 % / Rmerge(I) obs: 0.647 / Mean I/σ(I) obs: 0.8 / Num. unique all: 5433 / % possible all: 53.36
-
解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.2.0019
精密化
SBC-Collect
データ収集
HKL-3000
データ削減
HKL-3000
データスケーリング
SOLVE
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2.2→46.78 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.917 / SU B: 16.991 / SU ML: 0.191 / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R Free: 0.24 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.26949
690
1 %
RANDOM
Rwork
0.18904
-
-
-
all
0.1898
69099
-
-
obs
0.1898
69099
93.9 %
-
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: 1.2 Å / 溶媒モデル: MASK
原子変位パラメータ
Biso mean: 56.968 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.19 Å2
0 Å2
-0.38 Å2
2-
-
-0.12 Å2
0 Å2
3-
-
-
-0.32 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.2→46.78 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
10146
0
0
622
10768
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.022
10362
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
6943
X-RAY DIFFRACTION
r_angle_refined_deg
1.521
1.972
14069
X-RAY DIFFRACTION
r_angle_other_deg
1.057
3
16882
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.218
5
1326
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.399
22.937
429
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.596
15
1597
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.045
15
76
X-RAY DIFFRACTION
r_chiral_restr
0.088
0.2
1612
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
11611
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
2137
X-RAY DIFFRACTION
r_nbd_refined
0.189
0.2
1858
X-RAY DIFFRACTION
r_nbd_other
0.207
0.2
7173
X-RAY DIFFRACTION
r_nbtor_refined
0.172
0.2
4616
X-RAY DIFFRACTION
r_nbtor_other
0.087
0.2
5886
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.18
0.2
530
X-RAY DIFFRACTION
r_xyhbond_nbd_other
0.174
0.2
1
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.17
0.2
12
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.18
0.2
26
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.11
0.2
12
X-RAY DIFFRACTION
r_mcbond_it
1.153
1.5
6828
X-RAY DIFFRACTION
r_mcbond_other
0.355
1.5
2724
X-RAY DIFFRACTION
r_mcangle_it
1.851
2
10653
X-RAY DIFFRACTION
r_scbond_it
2.579
3
3913
X-RAY DIFFRACTION
r_scangle_it
3.741
4.5
3416
LS精密化 シェル
解像度: 2.2→2.26 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.347
39
-
Rwork
0.249
2873
-
obs
-
2912
53.36 %
精密化 TLS
手法: refined / Origin x: 36.771 Å / Origin y: 52.115 Å / Origin z: 19.641 Å