3PMC

Crystal structure of the sporulation inhibitor pXO2-61 from Bacillus anthracis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION7.529820% PEG3350, 1M NaI, 0.1 M TrisHCl, pH 7.5, EVAPORATION, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.5752.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.11α = 90
b = 62.62β = 90
c = 124.76γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42004-05-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.97923SSRLBL9-2

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
11.4934.6498.90.07643.856717-319.1
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)
1.491.5494.50.032

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.4934.6453809286699.310.175820.174060.20846RANDOM16.304
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]
0.34-0.370.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.223
r_dihedral_angle_4_deg21.378
r_dihedral_angle_3_deg14.142
r_scangle_it7.094
r_scbond_it4.779
r_dihedral_angle_1_deg3.693
r_mcangle_it3.319
r_mcbond_it2.108
r_angle_other_deg1.927
r_rigid_bond_restr1.711
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.223
r_dihedral_angle_4_deg21.378
r_dihedral_angle_3_deg14.142
r_scangle_it7.094
r_scbond_it4.779
r_dihedral_angle_1_deg3.693
r_mcangle_it3.319
r_mcbond_it2.108
r_angle_other_deg1.927
r_rigid_bond_restr1.711
r_angle_refined_deg1.207
r_mcbond_other0.753
r_chiral_restr0.073
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2244
Nucleic Acid Atoms
Solvent Atoms363
Heterogen Atoms34

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling