5N8I

Serial Cu nitrite reductase structures at elevated cryogenic temperature, 100K reference dataset.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP529810 mM sodium citrate at pH 5.0 and ~1.7 M ammonium sulphate
Crystal Properties
Matthews coefficientSolvent content
2.0239.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.793α = 90
b = 94.793β = 90
c = 94.793γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2016-02-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I020.98DiamondI02

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
11.447.498.40.0550.9910.93.254929
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)
11.41.4297.70.5020.5053.5

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 REPLACEMENTTHROUGHOUT2BW41.447.452210269398.070.154590.153190.18082RANDOM13.977
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_deg35.783
r_dihedral_angle_4_deg18.795
r_dihedral_angle_3_deg12.041
r_dihedral_angle_1_deg7.834
r_long_range_B_refined4.729
r_long_range_B_other4.052
r_scangle_other2.429
r_mcangle_other1.776
r_mcangle_it1.774
r_angle_refined_deg1.726
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.783
r_dihedral_angle_4_deg18.795
r_dihedral_angle_3_deg12.041
r_dihedral_angle_1_deg7.834
r_long_range_B_refined4.729
r_long_range_B_other4.052
r_scangle_other2.429
r_mcangle_other1.776
r_mcangle_it1.774
r_angle_refined_deg1.726
r_scbond_other1.562
r_scbond_it1.561
r_mcbond_it1.136
r_mcbond_other1.115
r_angle_other_deg1.013
r_chiral_restr0.104
r_bond_refined_d0.013
r_gen_planes_refined0.009
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 Atoms2581
Nucleic Acid Atoms
Solvent Atoms368
Heterogen Atoms9

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
REFMACphasing