7L18

Crystal structure of a tandem deletion mutant of rat NADPH-cytochrome P450 reductase


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1AMOPDB entry 1AMO

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP727718% PEG4000, 150 mM HEPES, pH 7.0, 150 mM sodium acetate, protein, two-fold molar excess of NADP+
Crystal Properties
Matthews coefficientSolvent content
2.5251.29

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.058α = 90
b = 114.821β = 90
c = 120.285γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CCDADSC QUANTUM 4r1999-11-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-C1APS14-BM-C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.543091.90.0916.7343215
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)
12.542.590.263

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISFREE R-VALUEPDB entry 1AMO2.54229.78742800214389.8160.1840.18070.253847.758
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]
-0.818-1.6812.499
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.897
r_dihedral_angle_4_deg17.22
r_dihedral_angle_3_deg16.01
r_lrange_it7.661
r_lrange_other7.66
r_dihedral_angle_1_deg6.928
r_scangle_it4.981
r_scangle_other4.98
r_mcangle_it4.749
r_mcangle_other4.749
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.897
r_dihedral_angle_4_deg17.22
r_dihedral_angle_3_deg16.01
r_lrange_it7.661
r_lrange_other7.66
r_dihedral_angle_1_deg6.928
r_scangle_it4.981
r_scangle_other4.98
r_mcangle_it4.749
r_mcangle_other4.749
r_scbond_other3.055
r_scbond_it3.054
r_mcbond_it3.03
r_mcbond_other3.029
r_angle_refined_deg1.415
r_angle_other_deg1.222
r_dihedral_angle_other_2_deg0.587
r_symmetry_xyhbond_nbd_refined0.321
r_nbd_other0.318
r_symmetry_nbd_refined0.219
r_nbd_refined0.201
r_symmetry_nbd_other0.196
r_xyhbond_nbd_refined0.173
r_nbtor_refined0.166
r_symmetry_xyhbond_nbd_other0.089
r_symmetry_nbtor_other0.08
r_chiral_restr0.059
r_bond_refined_d0.006
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9724
Nucleic Acid Atoms
Solvent Atoms320
Heterogen Atoms247

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
REFMACphasing