4FCF

K234R: apo structure of inhibitor resistant beta-lactamase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP729621-30% PEG6K, 0.1M Hepes pH 6.6-7.6, 0.56mM cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 296K
Crystal Properties
Matthews coefficientSolvent content
1.9938.34

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.631α = 90
b = 55.416β = 90
c = 83.951γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCD2012-02-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.979SSRLBL9-2

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
11.095084.310001184309-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.081.1282.2

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 DIFFRACTIONisomorphous replacementTHROUGHOUT1.0923.89430979974416584.830.124240.122930.14961RANDOM10.727
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]
-0.050.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.169
r_dihedral_angle_4_deg17.783
r_dihedral_angle_3_deg11.571
r_sphericity_free10.739
r_sphericity_bonded6.348
r_dihedral_angle_1_deg6.082
r_scangle_it4.596
r_scbond_it3.236
r_mcangle_it2.325
r_angle_refined_deg1.67
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.169
r_dihedral_angle_4_deg17.783
r_dihedral_angle_3_deg11.571
r_sphericity_free10.739
r_sphericity_bonded6.348
r_dihedral_angle_1_deg6.082
r_scangle_it4.596
r_scbond_it3.236
r_mcangle_it2.325
r_angle_refined_deg1.67
r_mcbond_it1.624
r_rigid_bond_restr1.624
r_chiral_restr0.113
r_bond_refined_d0.015
r_gen_planes_refined0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2026
Nucleic Acid Atoms
Solvent Atoms229
Heterogen Atoms49

Software

Software
Software NamePurpose
Blu-Icedata collection
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
REFMACphasing