BIOMOLECULE: 1 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND PROGRAM GENERATED ASSEMBLY INFORMATION ... BIOMOLECULE: 1 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND PROGRAM GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON BURIED SURFACE AREA. SIZE EXCLUSION CHROMATOGRAPHY WITH STATIC LIGHT SCATTERING SUPPORTS THE ASSIGNMENT OF A MONOMER AS A BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE.
Remark 999
SEQUENCE THE CONSTRUCT CONSISTS OF RESIDUES 40-313 OF THE FULL LENGTH PROTEIN. IT WAS EXPRESSED ... SEQUENCE THE CONSTRUCT CONSISTS OF RESIDUES 40-313 OF THE FULL LENGTH PROTEIN. IT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHH.
解像度: 1.7→29.348 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.957 / SU B: 3.438 / SU ML: 0.059 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.098 / ESU R Free: 0.097 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 3. MG AND PEG 400 (2PE) ARE PRESENT IN THE CRYSTALLIZATION CONDITIONS. 4. THE BENZOIC ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 3. MG AND PEG 400 (2PE) ARE PRESENT IN THE CRYSTALLIZATION CONDITIONS. 4. THE BENZOIC ACID (BEZ) MOLECULE IS ASSIGNED BASED ON THE ELECTRON DENSITY AND ITS INTERACTION WITH THE PROTEIN. IT COULD BE SOME RELATED COMPOUND WITH A SIMILAR STRUCTURE.
Rfactor
反射数
%反射
Selection details
Rfree
0.183
1449
5.1 %
RANDOM
Rwork
0.145
-
-
-
obs
0.147
28649
100 %
-
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: BABINET MODEL WITH MASK
原子変位パラメータ
Biso mean: 14.36 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.35 Å2
0.18 Å2
0 Å2
2-
-
0.35 Å2
0 Å2
3-
-
-
-0.53 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.7→29.348 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2152
0
27
314
2493
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
2304
X-RAY DIFFRACTION
r_bond_other_d
0.008
0.02
1525
X-RAY DIFFRACTION
r_angle_refined_deg
1.561
1.968
3151
X-RAY DIFFRACTION
r_angle_other_deg
0.953
3
3758
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.579
5
301
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.568
25
104
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.741
15
363
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
21.224
15
7
X-RAY DIFFRACTION
r_chiral_restr
0.094
0.2
346
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
2603
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
445
X-RAY DIFFRACTION
r_nbd_refined
0.223
0.2
469
X-RAY DIFFRACTION
r_nbd_other
0.193
0.2
1583
X-RAY DIFFRACTION
r_nbtor_refined
0.188
0.2
1128
X-RAY DIFFRACTION
r_nbtor_other
0.087
0.2
1160
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.165
0.2
223
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
0.047
0.2
1
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.15
0.2
13
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.254
0.2
40
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.169
0.2
31
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
1.454
2
1522
X-RAY DIFFRACTION
r_mcbond_other
0.402
2
572
X-RAY DIFFRACTION
r_mcangle_it
1.977
3
2313
X-RAY DIFFRACTION
r_scbond_it
2.751
4
964
X-RAY DIFFRACTION
r_scangle_it
3.742
5
826
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS精密化 シェル
解像度: 1.7→1.74 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.243
69
-
Rwork
0.189
1302
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: 3.7832 Å / Origin y: 34.5458 Å / Origin z: 16.8449 Å