1XA1

Crystal structure of the sensor domain of BlaR1 from Staphylococcus aureus in its apo form


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.729118-23% PEG 3350, 0.2M NaH2PO4, pH 4.7, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.244.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.876α = 90
b = 104.893β = 107.79
c = 90.273γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42003-06-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X8C1.10000NSLSX8C

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
11.85097.39527495274
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.81.8678

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTbenzylpenicillin-acylated BlaR1 C-terminal domain, PDB entry 1XA71.8509524790477477097.090.188240.188240.186180.2271RANDOM18.616
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]
0.110.1-0.30.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.9
r_scangle_it3.335
r_scbond_it2.044
r_mcangle_it1.393
r_angle_refined_deg1.296
r_angle_other_deg0.767
r_mcbond_it0.753
r_symmetry_vdw_other0.28
r_symmetry_vdw_refined0.258
r_nbd_other0.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.9
r_scangle_it3.335
r_scbond_it2.044
r_mcangle_it1.393
r_angle_refined_deg1.296
r_angle_other_deg0.767
r_mcbond_it0.753
r_symmetry_vdw_other0.28
r_symmetry_vdw_refined0.258
r_nbd_other0.24
r_nbd_refined0.212
r_symmetry_hbond_refined0.206
r_xyhbond_nbd_refined0.18
r_nbtor_other0.083
r_chiral_restr0.079
r_bond_refined_d0.012
r_gen_planes_refined0.006
r_gen_planes_other0.006
r_bond_other_d0.002
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 Atoms8135
Nucleic Acid Atoms
Solvent Atoms1031
Heterogen Atoms51

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing