2OY5

The crystal structure of OspA mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP729318% PEG4000, 8.5% isopropanol, 0.1M HEPES, 15% Glycerol, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.6753.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.004α = 90
b = 57.602β = 95.43
c = 67.746γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102005-11-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID1.0000APS17-ID

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
11.755099.80.06724.265.45458228857
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)
1.751.8198.10.6232.375.2

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 2G8C1.8202502925029134099.960.187230.187230.185260.22365RANDOM27.3
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]
0.050.191.56-1.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.079
r_dihedral_angle_4_deg20.063
r_dihedral_angle_3_deg12.179
r_dihedral_angle_1_deg5.479
r_scangle_it3.114
r_scbond_it2.254
r_angle_refined_deg1.365
r_mcangle_it1.18
r_mcbond_it1.035
r_angle_other_deg0.86
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.079
r_dihedral_angle_4_deg20.063
r_dihedral_angle_3_deg12.179
r_dihedral_angle_1_deg5.479
r_scangle_it3.114
r_scbond_it2.254
r_angle_refined_deg1.365
r_mcangle_it1.18
r_mcbond_it1.035
r_angle_other_deg0.86
r_symmetry_hbond_refined0.208
r_nbd_refined0.2
r_symmetry_vdw_other0.182
r_mcbond_other0.17
r_nbd_other0.166
r_nbtor_refined0.147
r_xyhbond_nbd_refined0.133
r_symmetry_vdw_refined0.109
r_chiral_restr0.107
r_nbtor_other0.07
r_bond_refined_d0.017
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1929
Nucleic Acid Atoms
Solvent Atoms293
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-3000data collection
HKL-3000data reduction
HKL-3000data scaling
MOLREPphasing