2BV6

Crystal structure of MgrA, a global regulator and major virulence determinant in Staphylococcus aureus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.6PROTEIN WAS CRYSTALLIZED FROM 1.6 M AMMONIUM SULFATE, 0.1M MES, PH 6.0, XTALS WERE RINSED IN CRYOPROTECTANT SOLUTIONS CONSISTING OF RESERVOIR BUFFER WITH AN ADDED 10%, 20% AND 25% GLYCEROL RESPECTIVELY. SELENOMETHIONINE (SEMET)-CONTAINING PROTEIN WAS CRYSTALLIZED UNDER THE SAME CONDITION.
Crystal Properties
Matthews coefficientSolvent content
3.970

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 119.8α = 90
b = 119.8β = 90
c = 62.3γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77CCDBENT MIRROR2005-04-03MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-ID-BAPS14-ID-B

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
12.824.5990.0719.385442118.1
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)
12.82.98980.9510

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 DIFFRACTIONMADTHROUGHOUT2.824.39656033795.50.250.250.292RANDOM80.1
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]
4.8712.884.87-9.73
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d20
c_scangle_it6.8
c_scbond_it4.3
c_mcangle_it3.68
c_mcbond_it2.08
c_angle_deg1.4
c_improper_angle_d1.04
c_bond_d0.008
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d20
c_scangle_it6.8
c_scbond_it4.3
c_mcangle_it3.68
c_mcbond_it2.08
c_angle_deg1.4
c_improper_angle_d1.04
c_bond_d0.008
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1118
Nucleic Acid Atoms
Solvent Atoms9
Heterogen Atoms5

Software

Software
Software NamePurpose
CNSrefinement
MOSFLMdata reduction
SCALEPACKdata scaling
SOLVEphasing