1YPF

Crystal Structure of GuaC (BA5705) from Bacillus anthracis at 1.8 A Resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.5291MPD, MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.448.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 114.676α = 90
b = 114.676β = 90
c = 52.57γ = 90
Symmetry
Space GroupP 4

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4Rh coated Si mirror2004-07-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.60.87000SRSPX9.6

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
11.83099.80.08417.146357763577
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)
11.81.8699.80.8771.63.86280

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 1JR11.829.85603336033332241000.177580.177580.17440.23778RANDOM25.971
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]
-1.34-1.342.67
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.898
r_dihedral_angle_4_deg16.358
r_dihedral_angle_3_deg15.124
r_dihedral_angle_1_deg8.439
r_sphericity_free5.689
r_scangle_it5.553
r_scbond_it4.19
r_sphericity_bonded2.792
r_mcangle_it2.76
r_rigid_bond_restr2.343
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.898
r_dihedral_angle_4_deg16.358
r_dihedral_angle_3_deg15.124
r_dihedral_angle_1_deg8.439
r_sphericity_free5.689
r_scangle_it5.553
r_scbond_it4.19
r_sphericity_bonded2.792
r_mcangle_it2.76
r_rigid_bond_restr2.343
r_mcbond_it2.14
r_angle_refined_deg1.627
r_angle_other_deg1.065
r_mcbond_other0.709
r_symmetry_vdw_other0.238
r_symmetry_vdw_refined0.237
r_symmetry_hbond_refined0.234
r_nbd_refined0.218
r_nbd_other0.192
r_xyhbond_nbd_refined0.19
r_nbtor_refined0.172
r_chiral_restr0.153
r_nbtor_other0.085
r_xyhbond_nbd_other0.04
r_bond_refined_d0.015
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4547
Nucleic Acid Atoms
Solvent Atoms682
Heterogen Atoms

Software

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