2C6R | pdb_00002c6r

FE-SOAKED CRYSTAL STRUCTURE OF THE DPS92 FROM DEINOCOCCUS RADIODURANS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.50.01M MGCL2, 0.05M TRIS PH7.5, 5% ISOPROPANOL, pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.5254.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 88.965α = 90
b = 88.965β = 90
c = 88.965γ = 90
Symmetry
Space GroupP 2 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2005-07-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-11.1070,1.7399ESRFID23-1

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
12.129.6699.90.0916.97.3139861.5
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)
122.051000.851.77.3

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)Mean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.189.091398699.90.1880.1880.1837.46
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_deg41.141
r_dihedral_angle_4_deg29.035
r_dihedral_angle_3_deg16.89
r_dihedral_angle_1_deg5.537
r_scangle_it3.89
r_scbond_it2.503
r_mcangle_it1.721
r_angle_refined_deg1.422
r_mcbond_it1.073
r_nbtor_refined0.299
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.141
r_dihedral_angle_4_deg29.035
r_dihedral_angle_3_deg16.89
r_dihedral_angle_1_deg5.537
r_scangle_it3.89
r_scbond_it2.503
r_mcangle_it1.721
r_angle_refined_deg1.422
r_mcbond_it1.073
r_nbtor_refined0.299
r_nbd_refined0.21
r_symmetry_hbond_refined0.2
r_symmetry_vdw_refined0.161
r_xyhbond_nbd_refined0.146
r_chiral_restr0.111
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms1318
Nucleic Acid Atoms
Solvent Atoms135
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling