1P4A

Crystal Structure of the PurR complexed with cPRPP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5293PEG 400, Sodium chloride, Calcium chloride, Ammonium sulfate, magnesium chloride, cPRPP, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5952.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.371α = 90
b = 135.718β = 95.1
c = 82.071γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42001-11-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-ID-B0.97950APS14-ID-B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.2237.898.3618035863322
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.222.392.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.2237.86180358633313798.520.180320.177310.23366RANDOM31.233
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]
0.02-0.010.01
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it7.6
r_scbond_it5.702
r_dihedral_angle_1_deg5.132
r_mcangle_it4.252
r_mcbond_it2.786
r_angle_refined_deg1.136
r_symmetry_vdw_refined0.25
r_nbd_refined0.238
r_xyhbond_nbd_refined0.226
r_symmetry_hbond_refined0.198
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it7.6
r_scbond_it5.702
r_dihedral_angle_1_deg5.132
r_mcangle_it4.252
r_mcbond_it2.786
r_angle_refined_deg1.136
r_symmetry_vdw_refined0.25
r_nbd_refined0.238
r_xyhbond_nbd_refined0.226
r_symmetry_hbond_refined0.198
r_chiral_restr0.07
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8264
Nucleic Acid Atoms
Solvent Atoms574
Heterogen Atoms88

Software

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