4X2B

K20A RNA dependent RNA polymerase mutant from Foot-and-Mouth disease Virus complexed with an RNA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29330% PEG 4000, 0.2M MES pH 6.0, 0.1 M Mg(COO3)2
Crystal Properties
Matthews coefficientSolvent content
2.5952.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.222α = 90
b = 94.222β = 90
c = 121.515γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2013-10-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALBA BEAMLINE XALOC0.979469ALBAXALOC

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
12.9447.1199.60.09812.86.712228
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.943.0997.80.6522.55.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT1U092.9447.111160658399.610.217220.215080.25858RANDOM47.11
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]
0.150.15-0.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.288
r_dihedral_angle_3_deg13.359
r_dihedral_angle_4_deg11.406
r_long_range_B_refined4.519
r_long_range_B_other4.517
r_dihedral_angle_1_deg4.208
r_mcangle_it1.419
r_mcangle_other1.419
r_scangle_other1.189
r_mcbond_it0.786
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.288
r_dihedral_angle_3_deg13.359
r_dihedral_angle_4_deg11.406
r_long_range_B_refined4.519
r_long_range_B_other4.517
r_dihedral_angle_1_deg4.208
r_mcangle_it1.419
r_mcangle_other1.419
r_scangle_other1.189
r_mcbond_it0.786
r_mcbond_other0.784
r_angle_refined_deg0.763
r_scbond_it0.684
r_scbond_other0.684
r_angle_other_deg0.673
r_chiral_restr0.049
r_bond_refined_d0.004
r_gen_planes_refined0.002
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms3753
Nucleic Acid Atoms280
Solvent Atoms14
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
REFMACphasing