3WFE

Reduced and cyanide-bound cytochrome c-dependent nitric oxide reductase (cNOR) from Pseudomonas aeruginosa in complex with antibody fragment


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3O0R 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6277100mM sodium citrate, pH 6.0, vapor diffusion, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
4.0869.88

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.688α = 90
b = 107.381β = 90
c = 195.288γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX225HEmirrors2012-01-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL41XU1.00SPring-8BL41XU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.495099.10.0760.07624.2317.466399-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.591000.5260.5263.6847.5

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3O0R2.4935.1666111335898.390.19070.18880.2274RANDOM61.6746
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]
-0.83-0.71.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.476
r_dihedral_angle_4_deg21.612
r_dihedral_angle_3_deg20.202
r_dihedral_angle_1_deg6.646
r_angle_refined_deg1.808
r_angle_other_deg0.98
r_chiral_restr0.112
r_bond_refined_d0.015
r_gen_planes_refined0.012
r_bond_other_d0.002
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.476
r_dihedral_angle_4_deg21.612
r_dihedral_angle_3_deg20.202
r_dihedral_angle_1_deg6.646
r_angle_refined_deg1.808
r_angle_other_deg0.98
r_chiral_restr0.112
r_bond_refined_d0.015
r_gen_planes_refined0.012
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8060
Nucleic Acid Atoms
Solvent Atoms242
Heterogen Atoms201

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
SPACEdata collection
HKL-2000data reduction
HKL-2000data scaling