2VZ0

Pteridine Reductase 1 (PTR1) from Trypanosoma Brucei in complex with NADP and DDD00066641


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
161.8M NA ACETATE, 0.1M CITRATE BUFFER PH6.0
Crystal Properties
Matthews coefficientSolvent content
1.938

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.479α = 90
b = 90.822β = 115.6
c = 82.616γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATEMIRRORS2008-07-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007

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
11.920930.04162.472743
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)
11.9275.10.3931.7

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 2C7V1.92069014365493.10.1560.1540.203RANDOM22.64
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]
-1.58-0.642.19-1.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.993
r_dihedral_angle_4_deg19.167
r_dihedral_angle_3_deg13.846
r_dihedral_angle_1_deg5.843
r_scangle_it2.6
r_scbond_it1.804
r_angle_refined_deg1.444
r_mcangle_it1.085
r_mcbond_it0.726
r_nbtor_refined0.296
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.993
r_dihedral_angle_4_deg19.167
r_dihedral_angle_3_deg13.846
r_dihedral_angle_1_deg5.843
r_scangle_it2.6
r_scbond_it1.804
r_angle_refined_deg1.444
r_mcangle_it1.085
r_mcbond_it0.726
r_nbtor_refined0.296
r_nbd_refined0.206
r_symmetry_vdw_refined0.194
r_symmetry_hbond_refined0.189
r_xyhbond_nbd_refined0.186
r_chiral_restr0.089
r_bond_refined_d0.014
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 Atoms7410
Nucleic Acid Atoms
Solvent Atoms1146
Heterogen Atoms268

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing