3FID

LpxR from Salmonella typhimurium


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION8.529114% PEG 6000 (w/v), 10% glycerol (v/v), 50mM Tris-HCl, 5mM zinc chloride, pH 8.5, VAPOR DIFFUSION, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
3.1961.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 106.93α = 90
b = 127.65β = 90
c = 60.66γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4Toroidal mirror2007-05-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-30.931ESRFID14-3

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
11.948.741000.15914.714.9662426619016.8
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)
11.921000.8053.6159516

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 DIFFRACTIONSAD and DMMULTI using P21212 and P2 crystalTHROUGHOUT1.948.746619062825335799.990.192660.19070.22959RANDOM17.925
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]
1.03-0.68-0.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.843
r_dihedral_angle_4_deg17.098
r_dihedral_angle_3_deg12.866
r_dihedral_angle_1_deg7.26
r_scangle_it3.432
r_scbond_it2.374
r_angle_refined_deg1.536
r_mcangle_it1.407
r_mcbond_it0.89
r_nbtor_refined0.301
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.843
r_dihedral_angle_4_deg17.098
r_dihedral_angle_3_deg12.866
r_dihedral_angle_1_deg7.26
r_scangle_it3.432
r_scbond_it2.374
r_angle_refined_deg1.536
r_mcangle_it1.407
r_mcbond_it0.89
r_nbtor_refined0.301
r_symmetry_hbond_refined0.232
r_nbd_refined0.2
r_metal_ion_refined0.185
r_symmetry_vdw_refined0.172
r_xyhbond_nbd_refined0.138
r_chiral_restr0.108
r_symmetry_metal_ion_refined0.061
r_bond_refined_d0.014
r_gen_planes_refined0.006
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
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 Atoms4588
Nucleic Acid Atoms
Solvent Atoms414
Heterogen Atoms187

Software

Software
Software NamePurpose
SHELXCDphasing
SHELXEmodel building
REFMACrefinement
XDSdata reduction
SCALAdata scaling