5ONX

Resting state copper nitrite reductase determined by serial femtosecond rotation crystallography


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5293.1510% w/v PEG 550 MME, 10 mM ZnSO4, 100 mM MES buffer pH 6.5
Crystal Properties
Matthews coefficientSolvent content
3.0759.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 89.97α = 90
b = 89.97β = 90
c = 143.56γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX225-HS2016-05-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1FREE ELECTRON LASERSACLA BEAMLINE BL31.242SACLABL3

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)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
11.619.841000.9754.7132.35713826.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.631000.50247

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 REPLACEMENTTHROUGHOUT1oe11.619.8454329281699.940.187470.185420.22596RANDOM29.603
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]
0.360.180.36-1.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.89
r_dihedral_angle_4_deg17.902
r_dihedral_angle_3_deg12.317
r_dihedral_angle_1_deg7.473
r_long_range_B_refined4.888
r_long_range_B_other4.703
r_scangle_other3.534
r_mcangle_other2.575
r_mcangle_it2.566
r_scbond_it2.489
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.89
r_dihedral_angle_4_deg17.902
r_dihedral_angle_3_deg12.317
r_dihedral_angle_1_deg7.473
r_long_range_B_refined4.888
r_long_range_B_other4.703
r_scangle_other3.534
r_mcangle_other2.575
r_mcangle_it2.566
r_scbond_it2.489
r_scbond_other2.489
r_mcbond_it2.029
r_mcbond_other2.013
r_angle_refined_deg1.758
r_angle_other_deg1.013
r_chiral_restr0.106
r_bond_refined_d0.015
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 Atoms2567
Nucleic Acid Atoms
Solvent Atoms386
Heterogen Atoms42

Software

Software
Software NamePurpose
CrystFELdata processing
MOSFLMdata processing
MOLREPphasing
REFMACrefinement