Resolution: 2.3→29.71 Å / Rfactor Rfree error: 0.002 / Data cutoff high absF: 49218500.33 / Data cutoff low absF: 0 / Cross valid method: THROUGHOUT / σ(F): 0 Details: BULK SOLVENT MODEL USED. Based on the electron density and local environment, residues LEU 102, HIS 103, ALA 143, ARG 192 and SER 213 of VP3 in UNP Q65480 were identified as PHE, THR, ASN, ...Details: BULK SOLVENT MODEL USED. Based on the electron density and local environment, residues LEU 102, HIS 103, ALA 143, ARG 192 and SER 213 of VP3 in UNP Q65480 were identified as PHE, THR, ASN, ALA and ALA, respectively.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.257
11604
4.9 %
RANDOM
Rwork
0.233
-
-
-
obs
0.233
235593
78 %
-
Solvent computation
Bsol: 107.958 Å2 / ksol: 0.38 e/Å3
Displacement parameters
Biso mean: 32.1 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0 Å2
-0 Å2
0 Å2
2-
-
0 Å2
-0 Å2
3-
-
-
-0 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.35 Å
0.32 Å
Luzzati d res low
-
6 Å
Luzzati sigma a
0.52 Å
0.46 Å
Refinement step
Cycle: 1 / Resolution: 2.3→29.71 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6202
0
49
341
6592
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
c_bond_d
0.011
X-RAY DIFFRACTION
c_bond_d_na
X-RAY DIFFRACTION
c_bond_d_prot
X-RAY DIFFRACTION
c_angle_d
X-RAY DIFFRACTION
c_angle_d_na
X-RAY DIFFRACTION
c_angle_d_prot
X-RAY DIFFRACTION
c_angle_deg
1.6
X-RAY DIFFRACTION
c_angle_deg_na
X-RAY DIFFRACTION
c_angle_deg_prot
X-RAY DIFFRACTION
c_dihedral_angle_d
26.3
X-RAY DIFFRACTION
c_dihedral_angle_d_na
X-RAY DIFFRACTION
c_dihedral_angle_d_prot
X-RAY DIFFRACTION
c_improper_angle_d
1.07
X-RAY DIFFRACTION
c_improper_angle_d_na
X-RAY DIFFRACTION
c_improper_angle_d_prot
X-RAY DIFFRACTION
c_mcbond_it
10.92
10
X-RAY DIFFRACTION
c_mcangle_it
11.32
20
X-RAY DIFFRACTION
c_scbond_it
13.97
12
X-RAY DIFFRACTION
c_scangle_it
15.5
25
Refine LS restraints NCS
NCS model details: CONSTR
LS refinement shell
Resolution: 2.3→2.38 Å / Rfactor Rfree error: 0.01 / Total num. of bins used: 10
Rfactor
Num. reflection
% reflection
Rfree
0.354
1213
4.8 %
Rwork
0.326
23846
-
obs
-
-
83.5 %
Xplor file
Refine-ID
Serial no
Param file
Topol file
X-RAY DIFFRACTION
1
CNS_TOPPAR/protein_rep.param
CNS_TOPPAR/protein.top
X-RAY DIFFRACTION
2
CNS_TOPPAR/dna-rna_rep.param
CNS_TOPPAR/dna-rna.top
X-RAY DIFFRACTION
3
CNS_TOPPAR/water_rep.param
CNS_TOPPAR/water.top
X-RAY DIFFRACTION
4
CNS_TOPPAR/ion.param
CNS_TOPPAR/ion.top
X-RAY DIFFRACTION
5
CNS_TOPPAR/carbohydrate.param
CNS_TOPPAR/carbohydrate.top
X-RAY DIFFRACTION
6
CNS_TOPPAR/../mgl.par
../mgl.top
X-RAY DIFFRACTION
7
../osf.par
../osf.top
X-RAY DIFFRACTION
8
../sph.par
../sph.top
+
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