2XLM

Cytochrome c prime from Alcaligenes xylosoxidans: Ferrous recombinant native with bound NO


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5AMMONIUM SULPHATE, HEPES PH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.7755.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.831α = 90
b = 53.831β = 90
c = 180.703γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX10.1SRSPX10.1

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
11.1936.994.70.0719.46.748344
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)
11.191.2371.30.333.8

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 REPLACEMENTTHROUGHOUT1.1946.6345815244194.770.187680.187020.20025RANDOM11.931
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]
-0.53-0.27-0.530.8
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.164
r_dihedral_angle_3_deg15.124
r_dihedral_angle_4_deg14.474
r_dihedral_angle_1_deg5.535
r_scangle_it4.97
r_scbond_it3.735
r_mcangle_it2.85
r_mcbond_it1.971
r_angle_refined_deg1.958
r_rigid_bond_restr1.484
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.164
r_dihedral_angle_3_deg15.124
r_dihedral_angle_4_deg14.474
r_dihedral_angle_1_deg5.535
r_scangle_it4.97
r_scbond_it3.735
r_mcangle_it2.85
r_mcbond_it1.971
r_angle_refined_deg1.958
r_rigid_bond_restr1.484
r_angle_other_deg1.067
r_mcbond_other0.629
r_chiral_restr0.106
r_bond_refined_d0.02
r_gen_planes_refined0.012
r_gen_planes_other0.004
r_bond_other_d0.002
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 Atoms951
Nucleic Acid Atoms
Solvent Atoms248
Heterogen Atoms50

Software

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