2BFO | pdb_00002bfo

Leishmania major pteridine reductase 1 in complex with NADPH


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1E92PDB ENTRY 1E92

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.529315 MG/ML PROTEIN, 0.1M NAAC/HAC BUFFER PH 5.5, 12% MPEG 5000, 0.075M CAAC2, 293K
Crystal Properties
Matthews coefficientSolvent content
2.7455

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.308α = 90
b = 103.493β = 90
c = 137.977γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
12.62596.80.0913.63.74060741.8
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)
12.62.792.60.225.5

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1E922.624.53845220551000.2290.2260.230.2690.27RANDOM36.26
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]
-1.730.920.8
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it5.002
r_dihedral_angle_1_deg4.262
r_scbond_it3.407
r_mcangle_it2.275
r_angle_refined_deg1.337
r_mcbond_it1.187
r_nbd_refined0.233
r_symmetry_vdw_refined0.208
r_xyhbond_nbd_refined0.148
r_symmetry_hbond_refined0.122
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7787
Nucleic Acid Atoms
Solvent Atoms378
Heterogen Atoms216

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing