3DKW

Crystal Structure of DNR from Pseudomonas aeruginosa.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.229420% PEG 3350, 0.2M NH4 Tartrate, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Crystal Properties
Matthews coefficientSolvent content
2.3547.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 245.282α = 90
b = 121.466β = 97.53
c = 82.554γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315mirrors2008-06-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.972ESRFID23-1

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
13.610096.90.176.72.7278982703322
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)
3.63.7997.70.4861.92.73955

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2Z693.61002701925660135996.670.328190.325750.37428RANDOM52.494
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]
3.241.33-3.190.3
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it30.872
r_scbond_it22.937
r_mcangle_it16.202
r_dihedral_angle_2_deg15.095
r_mcbond_it10.624
r_dihedral_angle_3_deg7.546
r_dihedral_angle_4_deg6.474
r_dihedral_angle_1_deg1.749
r_symmetry_vdw_refined0.455
r_nbtor_refined0.316
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it30.872
r_scbond_it22.937
r_mcangle_it16.202
r_dihedral_angle_2_deg15.095
r_mcbond_it10.624
r_dihedral_angle_3_deg7.546
r_dihedral_angle_4_deg6.474
r_dihedral_angle_1_deg1.749
r_symmetry_vdw_refined0.455
r_nbtor_refined0.316
r_nbd_refined0.291
r_angle_refined_deg0.254
r_xyhbond_nbd_refined0.243
r_symmetry_hbond_refined0.144
r_chiral_restr0.018
r_bond_refined_d0.001
r_bond_other_d
r_angle_other_deg
r_gen_planes_refined
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms18250
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DNAdata collection
SCALAdata scaling
PHASERphasing