2UW2

Crystal structure of human ribonucleotide reductase subunit R2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.50.1M BISTRIS PH 5.5, 0.12M AMAC, 11% PEG 10K
Crystal Properties
Matthews coefficientSolvent content
3.1260.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.12α = 90
b = 110.7β = 90
c = 94.42γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2006-06-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
12.72094.90.0815.053.6106972
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)
12.72.81000.433.83.68

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 REPLACEMENTTHROUGHOUT2.819.12908148094.70.2330.230.294RANDOM52.68
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.666
r_dihedral_angle_4_deg19.016
r_dihedral_angle_3_deg18.931
r_dihedral_angle_1_deg6.876
r_scangle_it2.153
r_scbond_it1.481
r_mcangle_it1.363
r_angle_refined_deg1.348
r_mcbond_it1.152
r_angle_other_deg1.135
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.666
r_dihedral_angle_4_deg19.016
r_dihedral_angle_3_deg18.931
r_dihedral_angle_1_deg6.876
r_scangle_it2.153
r_scbond_it1.481
r_mcangle_it1.363
r_angle_refined_deg1.348
r_mcbond_it1.152
r_angle_other_deg1.135
r_symmetry_hbond_refined0.227
r_nbd_refined0.217
r_symmetry_vdw_other0.217
r_nbd_other0.188
r_nbtor_refined0.187
r_symmetry_vdw_refined0.171
r_xyhbond_nbd_refined0.168
r_chiral_restr0.114
r_nbtor_other0.092
r_bond_refined_d0.012
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2269
Nucleic Acid Atoms
Solvent Atoms6
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing