4RKN

Wolinella succinogenes octaheme sulfite reductase MccA, form II


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP9.529815% PEG 3350, 0.1 M CHES/NaOH, pH 9.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.3748.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 186.472α = 90
b = 186.472β = 90
c = 232.836γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayPIXELDECTRIS PILATUS 6Mmirrors2012-10-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.7389SLSX06SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.147.2699.80.10217.39.417611717576522

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.147.26176117166976878999.760.13660.136660.134650.17517RANDOM26.761
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_deg36.449
r_dihedral_angle_4_deg18.129
r_dihedral_angle_3_deg14.599
r_dihedral_angle_1_deg6.556
r_long_range_B_refined5.935
r_long_range_B_other5.872
r_scangle_other4.514
r_scbond_it3.022
r_scbond_other3
r_mcangle_it2.825
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.449
r_dihedral_angle_4_deg18.129
r_dihedral_angle_3_deg14.599
r_dihedral_angle_1_deg6.556
r_long_range_B_refined5.935
r_long_range_B_other5.872
r_scangle_other4.514
r_scbond_it3.022
r_scbond_other3
r_mcangle_it2.825
r_mcangle_other2.825
r_mcbond_it2.072
r_mcbond_other2.071
r_angle_refined_deg1.921
r_angle_other_deg0.958
r_chiral_restr0.148
r_bond_refined_d0.018
r_gen_planes_refined0.014
r_gen_planes_other0.011
r_bond_other_d0.002
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 Atoms20910
Nucleic Acid Atoms
Solvent Atoms1419
Heterogen Atoms1430

Software

Software
Software NamePurpose
SHARPphasing
REFMACrefinement
XDSdata reduction
SCALAdata scaling