3WS0

N288Q-N321Q mutant BETA-LACTAMASE DERIVED FROM CHROMOHALOBACTER SP.560 (Condition-1A)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7293Crystal was grown in a solution containing 100mM MES-NaOH buffer (pH 6.5), 200mM Ca acetate hydrate and 18% PEG 8000. Obtained crystal was soaked into a solution containing 100mM MES-NaOH buffer (pH 6.5), 200mM Ca acetate hydrate, 100mM CsCl and 18% PEG8000., VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1943.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 115.393α = 90
b = 115.393β = 90
c = 67.652γ = 120
Symmetry
Space GroupP 31

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2702013-06-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE BL-17A1.000, 2.066Photon FactoryBL-17A

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
125099.20.04118.45.7669546695414.4
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)
122.0399.90.3127.94

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3WRZ229.8866954338997.640.192020.19030.2243RANDOM30.365
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]
-0.03-0.01-0.030.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.166
r_dihedral_angle_3_deg14.302
r_dihedral_angle_4_deg13.851
r_dihedral_angle_1_deg6.398
r_long_range_B_refined5.754
r_long_range_B_other5.683
r_scangle_other1.949
r_mcangle_it1.504
r_mcangle_other1.504
r_angle_refined_deg1.417
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.166
r_dihedral_angle_3_deg14.302
r_dihedral_angle_4_deg13.851
r_dihedral_angle_1_deg6.398
r_long_range_B_refined5.754
r_long_range_B_other5.683
r_scangle_other1.949
r_mcangle_it1.504
r_mcangle_other1.504
r_angle_refined_deg1.417
r_scbond_it1.193
r_scbond_other1.189
r_angle_other_deg1.13
r_mcbond_it0.908
r_mcbond_other0.906
r_chiral_restr0.091
r_bond_refined_d0.009
r_gen_planes_refined0.007
r_bond_other_d0.005
r_gen_planes_other0.004
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8114
Nucleic Acid Atoms
Solvent Atoms561
Heterogen Atoms16

Software

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