2XLD

Cytochrome c prime from Alcaligenes xylosoxidans: Ferrous R124Q variant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.4AMMONIUM SULPHATE, HEPES PH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.7354.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.23α = 90
b = 53.23β = 90
c = 181.51γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6MMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

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
11.445950.0519731045
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)
11.41.584.10.7637.5

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 REPLACEMENTTHROUGHOUT1.444.682980212421000.188130.186810.21966RANDOM18.836
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]
-1.01-0.51-1.011.52
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.627
r_dihedral_angle_4_deg27.982
r_dihedral_angle_3_deg12.979
r_scangle_it6.515
r_dihedral_angle_1_deg5.465
r_scbond_it4.844
r_mcangle_it3.478
r_mcbond_it2.437
r_angle_refined_deg2.107
r_rigid_bond_restr1.94
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.627
r_dihedral_angle_4_deg27.982
r_dihedral_angle_3_deg12.979
r_scangle_it6.515
r_dihedral_angle_1_deg5.465
r_scbond_it4.844
r_mcangle_it3.478
r_mcbond_it2.437
r_angle_refined_deg2.107
r_rigid_bond_restr1.94
r_angle_other_deg1.112
r_mcbond_other1.015
r_chiral_restr0.123
r_bond_refined_d0.021
r_gen_planes_refined0.011
r_bond_other_d0.003
r_gen_planes_other0.001
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
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms916
Nucleic Acid Atoms
Solvent Atoms138
Heterogen Atoms53

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing