2XAV

Ribonucleotide reductase Y731NO2Y and Y730F modified R1 subunit of E. coli


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16LITHIUM SULPHATE 1.5M, SODIUM CHLORIDE BUFFER PH 6.
Crystal Properties
Matthews coefficientSolvent content
3.1654

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 224.664α = 90
b = 224.664β = 90
c = 336.361γ = 120
Symmetry
Space GroupH 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2009-03-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-2ESRFID23-2

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
12.884.2193.70.1512.935.9775099-3.7
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)
12.82.8296.80.582.35.54

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2X0X2.8169.031275098378893.70.1730.16870.2473RANDOM41.358
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]
0.1850.0920.185-0.277
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.732
r_dihedral_angle_3_deg20.088
r_dihedral_angle_4_deg19.1
r_dihedral_angle_1_deg6.739
r_scangle_it2.997
r_scbond_it1.829
r_angle_refined_deg1.596
r_mcangle_it1.36
r_mcbond_it0.752
r_nbtor_refined0.315
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.732
r_dihedral_angle_3_deg20.088
r_dihedral_angle_4_deg19.1
r_dihedral_angle_1_deg6.739
r_scangle_it2.997
r_scbond_it1.829
r_angle_refined_deg1.596
r_mcangle_it1.36
r_mcbond_it0.752
r_nbtor_refined0.315
r_symmetry_hbond_refined0.279
r_nbd_refined0.241
r_symmetry_vdw_refined0.228
r_xyhbond_nbd_refined0.181
r_chiral_restr0.108
r_bond_refined_d0.015
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms17832
Nucleic Acid Atoms
Solvent Atoms627
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
TRUNCATEdata scaling