1SZF

A198G:L230A mutant flavocytochrome b2 with pyruvate bound


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.12910.1 M citrate, 200 mM NaBr, 12-15 % PEG3350, 18-20% glycerol, 50 mM pyruvate, pH 4.1, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
4.974.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 163.413α = 90
b = 163.413β = 90
c = 112.425γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42002-03-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-20.9340ESRFID14-2

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
12.72499.60.07114.8478544755540.2
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)
12.72.899.90.2024.84719

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 id 1fcb2.7244785445117240799.560.221550.219830.25331RANDOM50.489
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]
1.540.771.54-2.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.019
r_scangle_it5.073
r_scbond_it2.996
r_mcangle_it1.44
r_angle_refined_deg1.438
r_mcbond_it0.694
r_nbd_refined0.219
r_symmetry_vdw_refined0.2
r_xyhbond_nbd_refined0.148
r_symmetry_hbond_refined0.128
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.019
r_scangle_it5.073
r_scbond_it2.996
r_mcangle_it1.44
r_angle_refined_deg1.438
r_mcbond_it0.694
r_nbd_refined0.219
r_symmetry_vdw_refined0.2
r_xyhbond_nbd_refined0.148
r_symmetry_hbond_refined0.128
r_chiral_restr0.124
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6090
Nucleic Acid Atoms
Solvent Atoms170
Heterogen Atoms74

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement