3HCW

CRYSTAL STRUCTURE OF PROBABLE maltose operon transcriptional repressor malR FROM STAPHYLOCOCCUS AREUS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.5294100MM TRIS-HCL, PH 8.5, 25% PEG3350, 200MM AMMONIUM SULFATE, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K
Crystal Properties
Matthews coefficientSolvent content
2.4246.96

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.77α = 90
b = 113.34β = 90
c = 117.49γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDADSC QUANTUM 315MIRRORS2009-04-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29ANSLSX29A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.95097.20.0896.63.150393-0.5
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)
11.91.97930.641.12.4

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 DIFFRACTIONSADTHROUGHOUT2.2202820792189.620.210480.208410.27184RANDOM48.905
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]
1.41-0.89-0.52
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.45
r_dihedral_angle_3_deg17.958
r_dihedral_angle_4_deg15.879
r_scangle_it11.991
r_scbond_it8.867
r_mcangle_it6.9
r_dihedral_angle_1_deg5.56
r_mcbond_it5.163
r_angle_refined_deg1.272
r_nbtor_refined0.296
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.45
r_dihedral_angle_3_deg17.958
r_dihedral_angle_4_deg15.879
r_scangle_it11.991
r_scbond_it8.867
r_mcangle_it6.9
r_dihedral_angle_1_deg5.56
r_mcbond_it5.163
r_angle_refined_deg1.272
r_nbtor_refined0.296
r_symmetry_hbond_refined0.179
r_xyhbond_nbd_refined0.165
r_nbd_refined0.153
r_symmetry_vdw_refined0.118
r_chiral_restr0.094
r_bond_refined_d0.009
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 Atoms4518
Nucleic Acid Atoms
Solvent Atoms97
Heterogen Atoms24

Software

Software
Software NamePurpose
SHELXDphasing
REFMACrefinement
DENZOdata reduction
HKL-2000data scaling