2XLO

Cytochrome c prime from Alcaligenes xylosoxidans: Ferrous R124E variant with bound NO


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5AMMONIUM SULPHATE, HEPES PH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.8256.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.11α = 90
b = 54.11β = 90
c = 181.336γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCLSI BEAMLINE 08ID-1CLSI08ID-1

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
11.1428.798.70.04358.758038
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)
11.141.1888.60.3334.5

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.2446.8842727230398.570.175580.174280.1996RANDOM14.369
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]
1.130.571.13-1.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.272
r_dihedral_angle_4_deg17.222
r_dihedral_angle_3_deg13.992
r_sphericity_free10.493
r_angle_other_deg8.99
r_sphericity_bonded5.506
r_dihedral_angle_1_deg5.375
r_mcbond_other4.276
r_scangle_it4.25
r_scbond_it3.243
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.272
r_dihedral_angle_4_deg17.222
r_dihedral_angle_3_deg13.992
r_sphericity_free10.493
r_angle_other_deg8.99
r_sphericity_bonded5.506
r_dihedral_angle_1_deg5.375
r_mcbond_other4.276
r_scangle_it4.25
r_scbond_it3.243
r_rigid_bond_restr2.987
r_mcangle_it2.656
r_angle_refined_deg1.985
r_mcbond_it1.825
r_chiral_restr0.103
r_bond_refined_d0.019
r_gen_planes_other0.014
r_gen_planes_refined0.013
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms938
Nucleic Acid Atoms
Solvent Atoms188
Heterogen Atoms45

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing