2C2U

Dps from Deinococcus radiodurans


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.5200MM LITHIUM SULFATE 100MM TRIS-HCL PH8.5 15% PEG4000, pH 8.50
Crystal Properties
Matthews coefficientSolvent content
2.653

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.369α = 90
b = 90.369β = 90
c = 90.369γ = 90
Symmetry
Space GroupP 2 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMULTI-LAYER MIRROR2005-09-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.121.3199.60.0613.75.4990212.5
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)
11.11.1398.10.482.53.9

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2C2F1.121.394077493199.60.1270.1260.149RANDOM8.05
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_deg42.715
r_dihedral_angle_3_deg13.047
r_dihedral_angle_4_deg12.302
r_dihedral_angle_1_deg4.821
r_scangle_it4.45
r_scbond_it3.358
r_mcangle_it2.243
r_mcbond_it2.035
r_angle_other_deg1.983
r_angle_refined_deg1.702
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.715
r_dihedral_angle_3_deg13.047
r_dihedral_angle_4_deg12.302
r_dihedral_angle_1_deg4.821
r_scangle_it4.45
r_scbond_it3.358
r_mcangle_it2.243
r_mcbond_it2.035
r_angle_other_deg1.983
r_angle_refined_deg1.702
r_symmetry_vdw_other0.356
r_nbd_refined0.268
r_xyhbond_nbd_refined0.234
r_nbd_other0.228
r_symmetry_hbond_refined0.207
r_nbtor_refined0.191
r_symmetry_vdw_refined0.173
r_chiral_restr0.124
r_nbtor_other0.077
r_bond_refined_d0.019
r_gen_planes_refined0.01
r_gen_planes_other0.007
r_bond_other_d0.002
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 Atoms1416
Nucleic Acid Atoms
Solvent Atoms344
Heterogen Atoms7

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing