2HKD

The crystal structure of engineered OSPA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP929331%PEG400, 100mM Tris-HCl pH9.0, 2%MPD , VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5151.04

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.199α = 90
b = 76.561β = 90
c = 121.312γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2006-03-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID0.9718APS22-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.65096.60.1570.1574449911
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.61.6693.30.710.712.124.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)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 REPLACEMENTTHROUGHOUT2G8C1.62014449942184222395.750.19840.198410.196340.23747RANDOM18.68
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]
-0.19-0.250.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.824
r_dihedral_angle_4_deg18.999
r_dihedral_angle_3_deg14.866
r_dihedral_angle_1_deg6.448
r_scangle_it3.924
r_scbond_it2.848
r_angle_refined_deg1.444
r_mcangle_it1.436
r_mcbond_it1.331
r_angle_other_deg0.768
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.824
r_dihedral_angle_4_deg18.999
r_dihedral_angle_3_deg14.866
r_dihedral_angle_1_deg6.448
r_scangle_it3.924
r_scbond_it2.848
r_angle_refined_deg1.444
r_mcangle_it1.436
r_mcbond_it1.331
r_angle_other_deg0.768
r_symmetry_vdw_other0.297
r_mcbond_other0.256
r_symmetry_vdw_refined0.254
r_nbd_refined0.212
r_nbd_other0.196
r_symmetry_hbond_refined0.167
r_nbtor_refined0.159
r_xyhbond_nbd_refined0.159
r_chiral_restr0.085
r_nbtor_other0.083
r_bond_refined_d0.013
r_gen_planes_refined0.005
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 Atoms2428
Nucleic Acid Atoms
Solvent Atoms426
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing