2CB2

Sulfur Oxygenase Reductase from Acidianus Ambivalens


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.5VAPOUR DIFFUSION IN SITTING DROPS WITH 2MICRO-L OF PROTEIN SOLUTION, 13MG/L 50MM TRIS/HCL PH 7.5, AND 2MICRO-L OF WELL SOLUTION, 0.1 M SODIUM CITRATE PH 5.5 WITH 0.3 M MGSO4
Crystal Properties
Matthews coefficientSolvent content
2.551

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 162.15α = 90
b = 162.15β = 90
c = 154.93γ = 90
Symmetry
Space GroupI 4

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

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
11.742.999.20.0714.47.3218799
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.76980.551.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMIRASTHROUGHOUT1.7111.8217462128899.80.1830.1830.21THIN LAYERS31.34
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]
0.090.09-0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.914
r_scangle_it5.364
r_scbond_it3.403
r_mcangle_it2.047
r_angle_refined_deg1.718
r_mcbond_it1.143
r_angle_other_deg0.925
r_symmetry_vdw_other0.262
r_nbd_other0.255
r_nbd_refined0.215
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.914
r_scangle_it5.364
r_scbond_it3.403
r_mcangle_it2.047
r_angle_refined_deg1.718
r_mcbond_it1.143
r_angle_other_deg0.925
r_symmetry_vdw_other0.262
r_nbd_other0.255
r_nbd_refined0.215
r_symmetry_vdw_refined0.164
r_xyhbond_nbd_refined0.134
r_chiral_restr0.116
r_nbtor_other0.097
r_symmetry_hbond_refined0.09
r_bond_refined_d0.022
r_gen_planes_refined0.011
r_gen_planes_other0.009
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms14802
Nucleic Acid Atoms
Solvent Atoms477
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SHELXDphasing
SOLVEphasing
ARP/wARPphasing