2OK8

Ferredoxin-NADP+ reductase from Plasmodium falciparum


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH5.4293NH4 Acetate 0.2 M, PEG 4000 22 % , pH 5.4, Microbatch, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.7154.69

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 138.038α = 90
b = 138.038β = 90
c = 147.362γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152006-04-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
12.49099.50.08110.33.36342663426
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)
12.42.5399.70.4892.93.39180

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.4206044060066319199.380.197940.197940.195440.24569RANDOM43.896
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]
-0.29-0.14-0.290.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.057
r_dihedral_angle_4_deg22.945
r_dihedral_angle_3_deg16.94
r_scangle_it6.714
r_dihedral_angle_1_deg6.379
r_scbond_it4.594
r_mcangle_it3.689
r_mcbond_it2.067
r_angle_refined_deg1.347
r_nbtor_refined0.311
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.057
r_dihedral_angle_4_deg22.945
r_dihedral_angle_3_deg16.94
r_scangle_it6.714
r_dihedral_angle_1_deg6.379
r_scbond_it4.594
r_mcangle_it3.689
r_mcbond_it2.067
r_angle_refined_deg1.347
r_nbtor_refined0.311
r_nbd_refined0.197
r_symmetry_hbond_refined0.182
r_symmetry_vdw_refined0.171
r_xyhbond_nbd_refined0.15
r_chiral_restr0.088
r_bond_refined_d0.01
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 Atoms8720
Nucleic Acid Atoms
Solvent Atoms291
Heterogen Atoms238

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling