2YQB

Structure of P93A variant of three-domain heme-Cu nitrite reductase from Ralstonia pickettii at 1.4 A resolution


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4AWWPDB ENTRY 4AWW

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.520MM MES PH 6.5, 20% PEG3350, 0.2M SODIUM CITRATE, 200 MM NACL
Crystal Properties
Matthews coefficientSolvent content
2.7856

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 127.849α = 90
b = 127.849β = 90
c = 86.628γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6MMIRRORS2012-10-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I24DiamondI24

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
11.4118.0899.90.099.54.61025299.7
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)
11.411.481000.592.34.6

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 4AWW1.4118.079740151221000.113420.111630.14693RANDOM8.983
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]
-0.09-0.04-0.090.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.923
r_dihedral_angle_4_deg19.776
r_dihedral_angle_3_deg12.143
r_dihedral_angle_1_deg6.669
r_scangle_it5.069
r_scbond_it3.563
r_mcangle_it2.29
r_angle_refined_deg1.607
r_mcbond_it1.573
r_rigid_bond_restr1.452
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.923
r_dihedral_angle_4_deg19.776
r_dihedral_angle_3_deg12.143
r_dihedral_angle_1_deg6.669
r_scangle_it5.069
r_scbond_it3.563
r_mcangle_it2.29
r_angle_refined_deg1.607
r_mcbond_it1.573
r_rigid_bond_restr1.452
r_angle_other_deg0.951
r_mcbond_other0.549
r_chiral_restr0.097
r_bond_refined_d0.016
r_gen_planes_refined0.009
r_gen_planes_other0.002
r_bond_other_d0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3421
Nucleic Acid Atoms
Solvent Atoms809
Heterogen Atoms45

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
REFMACphasing