5OF6

Cu nitrite reductase serial data at varying temperatures 190K 0.48MGy


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5298100 mM sodium citrate at pH 5.0 and ~1.7 M ammonium sulphate
Crystal Properties
Matthews coefficientSolvent content
1.9536.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.938α = 90
b = 94.938β = 90
c = 94.938γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray190PIXELDECTRIS PILATUS 6M-F2015-12-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.99SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rpim I (All)CC (Half)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
11.0842.4699.40.0290.9913.55.9119272
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.081.193.70.7290.3513.2

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 REPLACEMENTTHROUGHOUT5I6K1.0842.46114825594399.310.118760.117510.14359RANDOM12.869
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
r_dihedral_angle_2_deg34.695
r_sphericity_free19.198
r_dihedral_angle_4_deg18.579
r_dihedral_angle_3_deg12.103
r_dihedral_angle_1_deg7.726
r_sphericity_bonded5.901
r_long_range_B_refined3.202
r_long_range_B_other3.202
r_rigid_bond_restr2.929
r_scangle_other2.294
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.695
r_sphericity_free19.198
r_dihedral_angle_4_deg18.579
r_dihedral_angle_3_deg12.103
r_dihedral_angle_1_deg7.726
r_sphericity_bonded5.901
r_long_range_B_refined3.202
r_long_range_B_other3.202
r_rigid_bond_restr2.929
r_scangle_other2.294
r_scbond_it1.882
r_scbond_other1.88
r_angle_refined_deg1.839
r_angle_other_deg1.55
r_mcangle_other1.287
r_mcangle_it1.283
r_mcbond_it1.097
r_mcbond_other1.05
r_chiral_restr0.117
r_bond_refined_d0.015
r_gen_planes_refined0.011
r_bond_other_d0.002
r_gen_planes_other0.002
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_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2581
Nucleic Acid Atoms
Solvent Atoms419
Heterogen Atoms65

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
REFMACphasing