5OFF

Cu nitrite reductase serial data at varying temperatures RT 0.03MGy


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
2.0339.34

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 96.228α = 90
b = 96.228β = 90
c = 96.228γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray298PIXELDECTRIS PILATUS 6M2015-12-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I240.8DiamondI24

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
11.4148.1199.70.0780.995.13.357108
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)
11.411.4599.80.5710.51.23.3

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 REPLACEMENTTHROUGHOUT5I6K1.4148.1154279277599.570.161490.160330.18396RANDOM17.186
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_deg34.969
r_dihedral_angle_4_deg18.014
r_dihedral_angle_3_deg12.365
r_dihedral_angle_1_deg7.482
r_long_range_B_refined5.16
r_long_range_B_other5.154
r_scangle_other3.527
r_scbond_it2.363
r_scbond_other2.251
r_mcangle_other1.93
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.969
r_dihedral_angle_4_deg18.014
r_dihedral_angle_3_deg12.365
r_dihedral_angle_1_deg7.482
r_long_range_B_refined5.16
r_long_range_B_other5.154
r_scangle_other3.527
r_scbond_it2.363
r_scbond_other2.251
r_mcangle_other1.93
r_mcangle_it1.929
r_angle_refined_deg1.679
r_mcbond_it1.271
r_mcbond_other1.257
r_angle_other_deg0.967
r_chiral_restr0.101
r_bond_refined_d0.014
r_gen_planes_refined0.008
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2566
Nucleic Acid Atoms
Solvent Atoms185
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata collection
XDSdata reduction
Aimlessdata scaling
REFMACphasing