1XA7

Crystal structure of the benzylpenicillin-acylated BlaR1 sensor domain from Staphylococcus aureus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.629126-29% PEG 3350, 0.2M NaCl, 0.1M Bis-Tris, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
239.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 88.386α = 90
b = 88.386β = 90
c = 125.06γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42003-06-13MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X8C0.97911, 0.97940, 0.90000NSLSX8C

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
1250993386433864
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
22.0799

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 DIFFRACTIONMADTHROUGHOUT2.430198441887397199.140.222360.21960.27451RANDOM21.503
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.321
r_scangle_it3.17
r_scbond_it2.222
r_angle_refined_deg1.796
r_mcangle_it1.181
r_angle_other_deg0.967
r_mcbond_it0.637
r_symmetry_vdw_other0.301
r_nbd_other0.241
r_symmetry_hbond_refined0.234
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.321
r_scangle_it3.17
r_scbond_it2.222
r_angle_refined_deg1.796
r_mcangle_it1.181
r_angle_other_deg0.967
r_mcbond_it0.637
r_symmetry_vdw_other0.301
r_nbd_other0.241
r_symmetry_hbond_refined0.234
r_symmetry_vdw_refined0.229
r_nbd_refined0.227
r_xyhbond_nbd_refined0.207
r_chiral_restr0.113
r_nbtor_other0.098
r_bond_refined_d0.02
r_gen_planes_refined0.007
r_bond_other_d0.003
r_gen_planes_other0.003
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4065
Nucleic Acid Atoms
Solvent Atoms41
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SOLVEphasing