BIOMOLECULE: 1 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 1 CHAIN(S) ...BIOMOLECULE: 1 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 1 CHAIN(S). THE BIOLOGICAL MOLECULE FOR THE PROTEIN 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: 1.5418 Å / 相対比: 1
反射
解像度: 2→30 Å / Num. obs: 12581 / % possible obs: 99.5 % / 冗長度: 7.6 % / Rmerge(I) obs: 0.173 / Χ2: 1.017 / Net I/σ(I): 4.4
反射 シェル
解像度 (Å)
% possible obs (%)
冗長度 (%)
Rmerge(I) obs
Num. unique obs
Χ2
2-2.07
95.7
6.3
0.841
1178
0.863
2.07-2.15
99.3
7.2
0.716
1224
0.866
2.15-2.25
100
7.7
0.603
1240
0.923
2.25-2.37
99.9
7.8
0.495
1231
0.903
2.37-2.52
100
7.8
0.44
1253
0.927
2.52-2.71
100
7.9
0.358
1250
0.909
2.71-2.99
100
7.9
0.235
1259
1.042
2.99-3.42
100
7.9
0.139
1277
1.122
3.42-4.31
100
7.8
0.088
1286
1.274
4.31-30
100
7.4
0.068
1383
1.262
-
位相決定
位相決定
手法: 分子置換
Phasing MR
最高解像度
最低解像度
Rotation
2.5 Å
19.58 Å
Translation
2.5 Å
19.58 Å
-
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
PHASER
位相決定
REFMAC
refmac_5.2.0019
精密化
PDB_EXTRACT
1.701
データ抽出
精密化
構造決定の手法: 分子置換 開始モデル: pdb entry 1G16_A 解像度: 2→30 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.888 / WRfactor Rfree: 0.236 / WRfactor Rwork: 0.181 / SU B: 4.67 / SU ML: 0.133 / ESU R: 0.198 / ESU R Free: 0.192 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ARP/wARP was also used for the refinement.
Rfactor
反射数
%反射
Rfree
0.2769
609
4.876 %
Rwork
0.2096
-
-
all
0.213
-
-
obs
-
12491
99.673 %
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 BULK SOLVENT
原子変位パラメータ
Biso mean: 19.721 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.059 Å2
0 Å2
0 Å2
2-
-
0.615 Å2
0 Å2
3-
-
-
-0.674 Å2
精密化ステップ
サイクル: LAST / 解像度: 2→30 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1272
0
37
62
1371
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.018
0.022
1331
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
865
X-RAY DIFFRACTION
r_angle_refined_deg
1.461
1.984
1810
X-RAY DIFFRACTION
r_angle_other_deg
1.018
3
2117
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.4
5
167
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.279
24.386
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.782
15
226
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.854
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.08
0.2
206
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1469
X-RAY DIFFRACTION
r_gen_planes_other
0.003
0.02
271
X-RAY DIFFRACTION
r_nbd_refined
0.2
0.3
261
X-RAY DIFFRACTION
r_nbd_other
0.209
0.3
890
X-RAY DIFFRACTION
r_nbtor_refined
0.177
0.5
612
X-RAY DIFFRACTION
r_nbtor_other
0.087
0.5
672
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.167
0.5
123
X-RAY DIFFRACTION
r_metal_ion_refined
0.027
0.5
1
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.202
0.3
5
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.31
0.3
16
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.311
0.5
7
X-RAY DIFFRACTION
r_mcbond_it
2.367
2
839
X-RAY DIFFRACTION
r_mcbond_other
0.558
2
340
X-RAY DIFFRACTION
r_mcangle_it
3.22
3
1291
X-RAY DIFFRACTION
r_scbond_it
2.342
2
583
X-RAY DIFFRACTION
r_scangle_it
3.249
3
516
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20