2IWK | pdb_00002iwk

Inhibitor-bound form of nitrous oxide reductase from Achromobacter Cycloclastes at 1.7 Angstrom resolution


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.0840.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.114α = 90
b = 120.913β = 90
c = 137.343γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.6SRSPX9.6

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
11.75098.40.147.84.21286672

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Free (Depositor)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT1.750121914645798.30.170.1680.207RANDOM20.56
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]
0.18-0.530.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.197
r_dihedral_angle_4_deg15.355
r_dihedral_angle_3_deg13.114
r_dihedral_angle_1_deg6.686
r_scangle_it3.856
r_scbond_it2.468
r_angle_refined_deg1.587
r_mcangle_it1.469
r_angle_other_deg0.858
r_mcbond_it0.855
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9260
Nucleic Acid Atoms
Solvent Atoms853
Heterogen Atoms95

Software

Software
Software NamePurpose
REFMACrefinement