7H51 | pdb_00007h51

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 Z1198183601 (A71EV2A-x1180)


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
2.3848.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.206α = 90
b = 56.741β = 94.68
c = 64.513γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER2 XE 16M2024-02-19SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.94054DiamondI03

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
11.0542.9689.40.070.0760.0290.99915.36.4128882
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)
11.051.0738.31.9032.1941.0770.343.8

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.0543123431530489.250.176120.175360.190.191890.2RANDOM14.661
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]
-0.080.35-0.090.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.395
r_dihedral_angle_4_deg21.289
r_dihedral_angle_3_deg13.078
r_dihedral_angle_1_deg7.482
r_long_range_B_refined5.844
r_long_range_B_other5.358
r_scangle_other3.315
r_scbond_it2.228
r_scbond_other2.227
r_mcangle_it1.85
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.395
r_dihedral_angle_4_deg21.289
r_dihedral_angle_3_deg13.078
r_dihedral_angle_1_deg7.482
r_long_range_B_refined5.844
r_long_range_B_other5.358
r_scangle_other3.315
r_scbond_it2.228
r_scbond_other2.227
r_mcangle_it1.85
r_mcangle_other1.849
r_angle_refined_deg1.733
r_angle_other_deg1.547
r_mcbond_other1.16
r_mcbond_it1.14
r_chiral_restr0.084
r_bond_refined_d0.014
r_gen_planes_refined0.01
r_gen_planes_other0.003
r_bond_other_d0.001
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 Atoms2166
Nucleic Acid Atoms
Solvent Atoms408
Heterogen Atoms32

Software

Software
Software NamePurpose
REFMACrefinement
REFMAC5refinement
Aimlessdata scaling
PHASERphasing
XDSdata reduction