3BWS

Crystal structure of the leptospiral antigen Lp49


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION8.52910.2 M LiSO4, 15 % PEG 4000, 0.1 M Tris-HCl, microseeding, pH 8.5, VAPOR DIFFUSION, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.2946.26

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.953α = 90
b = 86.865β = 90
c = 132.418γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2007-02-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONLNLS BEAMLINE W01B-MX20.9795LNLSW01B-MX2

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
11.9953.4596.30.11619.311.86073515.649
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)
1.992.193.90.3795.310.58497

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.992057517307896.070.187750.185110.2374RANDOM19.839
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]
-2.243.25-1.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.342
r_dihedral_angle_4_deg16.696
r_dihedral_angle_3_deg13.746
r_dihedral_angle_1_deg6.608
r_scangle_it2.356
r_scbond_it1.564
r_angle_refined_deg1.256
r_mcangle_it1.126
r_mcbond_it0.663
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.342
r_dihedral_angle_4_deg16.696
r_dihedral_angle_3_deg13.746
r_dihedral_angle_1_deg6.608
r_scangle_it2.356
r_scbond_it1.564
r_angle_refined_deg1.256
r_mcangle_it1.126
r_mcbond_it0.663
r_nbtor_refined0.307
r_nbd_refined0.189
r_symmetry_vdw_refined0.166
r_xyhbond_nbd_refined0.14
r_symmetry_hbond_refined0.126
r_chiral_restr0.082
r_bond_refined_d0.01
r_gen_planes_refined0.004
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6438
Nucleic Acid Atoms
Solvent Atoms602
Heterogen Atoms15

Software

Software
Software NamePurpose
MAR345dtbdata collection
PHENIXmodel building
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHENIXphasing