2C6Q

Crystal structure of human guanosine monophosphate reductase 2 GMPR2 in complex with IMP and NADPH


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3747.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 131.676α = 90
b = 141.366β = 90
c = 164.318γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2005-08-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.1BESSY14.1

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
11.71099.30.0914.56.6332307-3
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)
11.71.899.70.513.96.6

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2BZN1.7103155921671499.90.1650.1630.206RANDOM23.35
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]
0.360.64-1.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.351
r_dihedral_angle_3_deg14.082
r_dihedral_angle_4_deg13.295
r_dihedral_angle_1_deg6.403
r_scangle_it5.471
r_scbond_it4.221
r_mcangle_it2.453
r_mcbond_it2.155
r_angle_refined_deg1.76
r_angle_other_deg0.889
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.351
r_dihedral_angle_3_deg14.082
r_dihedral_angle_4_deg13.295
r_dihedral_angle_1_deg6.403
r_scangle_it5.471
r_scbond_it4.221
r_mcangle_it2.453
r_mcbond_it2.155
r_angle_refined_deg1.76
r_angle_other_deg0.889
r_symmetry_vdw_other0.268
r_nbd_refined0.215
r_nbd_other0.195
r_xyhbond_nbd_refined0.184
r_nbtor_refined0.182
r_symmetry_hbond_refined0.181
r_symmetry_vdw_refined0.157
r_chiral_restr0.103
r_nbtor_other0.088
r_bond_refined_d0.019
r_gen_planes_refined0.007
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 Atoms19909
Nucleic Acid Atoms
Solvent Atoms2569
Heterogen Atoms520

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling