7H32

Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z1456069604 (A71EV2A-x0269)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.05293.150.1 M MES, pH 6.05, 16 % PEG 20,000
Crystal Properties
Matthews coefficientSolvent content
2.4750.27

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.053α = 90
b = 57.689β = 91.7
c = 32.509γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER2 XE 16M2023-10-10SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.94055DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.2848.0894.90.1580.1720.0660.9817.4739249
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.281.392.32.7462.9681.1140.6737

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.2848.0836154190391.810.299130.296820.34215RANDOM24.575
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
0.91.240.06-1.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.058
r_dihedral_angle_4_deg17.338
r_dihedral_angle_3_deg14.067
r_long_range_B_refined11.51
r_long_range_B_other11.508
r_dihedral_angle_1_deg7.631
r_scangle_other4.245
r_mcangle_it3.348
r_mcangle_other3.346
r_angle_other_deg2.645
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.058
r_dihedral_angle_4_deg17.338
r_dihedral_angle_3_deg14.067
r_long_range_B_refined11.51
r_long_range_B_other11.508
r_dihedral_angle_1_deg7.631
r_scangle_other4.245
r_mcangle_it3.348
r_mcangle_other3.346
r_angle_other_deg2.645
r_scbond_it2.588
r_scbond_other2.588
r_angle_refined_deg2.051
r_mcbond_other1.884
r_mcbond_it1.877
r_chiral_restr0.096
r_bond_other_d0.036
r_bond_refined_d0.017
r_gen_planes_other0.014
r_gen_planes_refined0.009
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1083
Nucleic Acid Atoms
Solvent Atoms233
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
REFMAC5refinement
Aimlessdata scaling
PHASERphasing
XDSdata reduction