4QWO

1.52 Angstrom Crystal Structure of A42R Profilin-like Protein from Monkeypox Virus Zaire-96-I-16


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP9295Protein: 2.43 mg/ml, 0.5 M Sodium chloride, 0.01 M Tris-HCL buffer pH(8.3), 5mM BME; Screen: PACT (D6), 0.1M MMT buffer (pH 9.0), 25%(w/v) PEG 1500, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
1.7429.53

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.617α = 90
b = 50.498β = 90
c = 119.617γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDBeryllium lenses2014-06-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G0.97856APS21-ID-G

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym I (Observed)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
11.52301000.0870.08731.47.13968639686-314.3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.521.551000.5470.5473.27.21955

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.5228.813763037630199199.870.141860.141860.140570.16644RANDOM16.299
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]
0.76-0.36-0.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.692
r_dihedral_angle_3_deg9.768
r_dihedral_angle_4_deg9.246
r_long_range_B_refined6.303
r_long_range_B_other5.71
r_dihedral_angle_1_deg4.706
r_scangle_other2.082
r_angle_refined_deg1.517
r_scbond_it1.394
r_scbond_other1.394
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.692
r_dihedral_angle_3_deg9.768
r_dihedral_angle_4_deg9.246
r_long_range_B_refined6.303
r_long_range_B_other5.71
r_dihedral_angle_1_deg4.706
r_scangle_other2.082
r_angle_refined_deg1.517
r_scbond_it1.394
r_scbond_other1.394
r_mcangle_it1.182
r_mcangle_other1.182
r_angle_other_deg0.783
r_mcbond_it0.764
r_mcbond_other0.763
r_chiral_restr0.099
r_bond_refined_d0.01
r_gen_planes_refined0.007
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2105
Nucleic Acid Atoms
Solvent Atoms448
Heterogen Atoms41

Software

Software
Software NamePurpose
Blu-Icedata collection
SHELXSphasing
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling