1NEC

NITROREDUCTASE FROM ENTEROBACTER CLOACAE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.5pH 8.5
Crystal Properties
Matthews coefficientSolvent content
2.1743

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44α = 90
b = 92.5β = 93
c = 102.5γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray295AREA DETECTORXUONG-HAMLIN MULTIWIREMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1

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
11.9520950.0620.062252520
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.11.9

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 1NOX1.9520445522359950.170.180.24RANDOM26.5
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor18.8
p_staggered_tor15.9
p_planar_tor4.7
p_scangle_it3.083
p_mcangle_it2.401
p_scbond_it2.002
p_mcbond_it1.625
p_singtor_nbd0.279
p_multtor_nbd0.228
p_xyhbond_nbd0.145
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor18.8
p_staggered_tor15.9
p_planar_tor4.7
p_scangle_it3.083
p_mcangle_it2.401
p_scbond_it2.002
p_mcbond_it1.625
p_singtor_nbd0.279
p_multtor_nbd0.228
p_xyhbond_nbd0.145
p_chiral_restr0.141
p_angle_d0.04
p_planar_d0.038
p_plane_restr0.028
p_bond_d0.013
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6708
Nucleic Acid Atoms
Solvent Atoms320
Heterogen Atoms124

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
UCSD-systemdata reduction
UCSD-systemdata scaling