6NFR

CopC from Pseudomonas fluorescens


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.72932.5 M ammonium sulfate, 0.1 M Bis-Tris propane, pH 6.7
Crystal Properties
Matthews coefficientSolvent content
2.0239.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 30.034α = 90
b = 35.565β = 90
c = 95.649γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2015-04-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX20.9537Australian SynchrotronMX2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
1133.3692.7212.22.456023
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
111.03

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 2C9Q133.3649387261192.720.149950.148810.17178RANDOM11.624
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]
-1.561.240.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.947
r_sphericity_free17.412
r_dihedral_angle_4_deg13.501
r_dihedral_angle_3_deg11.018
r_sphericity_bonded8.243
r_dihedral_angle_1_deg6.958
r_long_range_B_refined2.813
r_long_range_B_other2.075
r_scbond_it1.385
r_angle_refined_deg1.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.947
r_sphericity_free17.412
r_dihedral_angle_4_deg13.501
r_dihedral_angle_3_deg11.018
r_sphericity_bonded8.243
r_dihedral_angle_1_deg6.958
r_long_range_B_refined2.813
r_long_range_B_other2.075
r_scbond_it1.385
r_angle_refined_deg1.24
r_scangle_other1.197
r_scbond_other0.943
r_rigid_bond_restr0.922
r_angle_other_deg0.899
r_mcangle_other0.897
r_mcangle_it0.896
r_mcbond_it0.654
r_mcbond_other0.644
r_chiral_restr0.059
r_bond_refined_d0.006
r_gen_planes_refined0.006
r_bond_other_d0.001
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_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms719
Nucleic Acid Atoms
Solvent Atoms222
Heterogen Atoms15

Software

Software
Software NamePurpose
HKL-2000data reduction
SCALEPACKdata scaling
PHASERphasing
REFMACrefinement