2GVL

Crystal Structure of Murine NMPRTase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP9.229521% PEG3350 200mM NaCl Bacl2 as additive, pH 9.2, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.4249.09

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.263α = 90
b = 107.736β = 96.57
c = 83.287γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42005-06-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X4A0.97926NSLSX4A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.182.7694.7955602556020.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.194.79

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 REPLACEMENTTHROUGHOUT2.182.7655602297994.790.227520.225270.26993RANDOM21.314
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]
1.64-0.62-1.27-0.51
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.229
r_dihedral_angle_4_deg19.56
r_dihedral_angle_3_deg14.942
r_dihedral_angle_1_deg5.743
r_scangle_it2.089
r_scbond_it1.358
r_angle_refined_deg1.172
r_mcangle_it0.861
r_mcbond_it0.499
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.229
r_dihedral_angle_4_deg19.56
r_dihedral_angle_3_deg14.942
r_dihedral_angle_1_deg5.743
r_scangle_it2.089
r_scbond_it1.358
r_angle_refined_deg1.172
r_mcangle_it0.861
r_mcbond_it0.499
r_nbtor_refined0.302
r_nbd_refined0.2
r_symmetry_vdw_refined0.166
r_xyhbond_nbd_refined0.163
r_symmetry_hbond_refined0.131
r_chiral_restr0.078
r_bond_refined_d0.009
r_gen_planes_refined0.004
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7420
Nucleic Acid Atoms
Solvent Atoms713
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
DENZOdata reduction
SCALEPACKdata scaling
COMOphasing