4Y2C

M300V 3D polymerase mutant of EMCV


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.529310%PEG6000 2.0M NaCl
Crystal Properties
Matthews coefficientSolvent content
3.4564.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 122.632α = 90
b = 122.632β = 90
c = 198.459γ = 90
Symmetry
Space GroupI 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2013-02-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALBA BEAMLINE XALOC0.979ALBAXALOC

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
12.243.3694.50.08192.8362082
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)
12.22.3297.40.66522.6

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 REPLACEMENTTHROUGHOUT4NYZ2.243.3634387180593.580.217310.215640.24906RANDOM45.211
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]
0.310.31-0.61
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.497
r_dihedral_angle_4_deg13.164
r_dihedral_angle_3_deg12.718
r_dihedral_angle_1_deg4.687
r_long_range_B_refined2.674
r_long_range_B_other2.674
r_mcangle_it1.075
r_mcangle_other1.075
r_scangle_other0.877
r_angle_refined_deg0.87
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.497
r_dihedral_angle_4_deg13.164
r_dihedral_angle_3_deg12.718
r_dihedral_angle_1_deg4.687
r_long_range_B_refined2.674
r_long_range_B_other2.674
r_mcangle_it1.075
r_mcangle_other1.075
r_scangle_other0.877
r_angle_refined_deg0.87
r_angle_other_deg0.692
r_mcbond_it0.585
r_mcbond_other0.585
r_scbond_it0.482
r_scbond_other0.482
r_chiral_restr0.052
r_bond_refined_d0.004
r_gen_planes_refined0.003
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 Atoms3675
Nucleic Acid Atoms
Solvent Atoms176
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
REFMACphasing