3WS5

N288Q-N321Q mutant BETA-LACTAMASE DERIVED FROM CHROMOHALOBACTER SP.560 (Condition-2B)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17293Crystal was grown in a solution containing 100mM MES-NaOH buffer (pH 6.5), 200mM Ca acetate hydrate and 18% PEG 8000. Obtained crystal w as soaked into a solution containing 100 mM MES-NaOH buffer (pH 6.5), 100mM Ca acetate, 100mM Sr acetate and 18% PEG8000., VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1342.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 114.262α = 90
b = 114.262β = 90
c = 66.998γ = 120
Symmetry
Space GroupP 31

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210r2013-06-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE AR-NW12A1.000, 0.769Photon FactoryAR-NW12A

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
12.85090.60.09519.52.92260631.5
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)
12.82.8592.40.3987.962.4

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 REPLACEMENTTHROUGHOUT3WRZ2.829.5922606117198.30.1770.1760.207RANDOM44.034
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]
-3.06-3.066.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.687
r_dihedral_angle_4_deg16.54
r_dihedral_angle_3_deg15.085
r_long_range_B_refined8.857
r_long_range_B_other8.853
r_dihedral_angle_1_deg6.621
r_scangle_other4.287
r_mcangle_it4.195
r_mcangle_other4.195
r_scbond_it2.647
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.687
r_dihedral_angle_4_deg16.54
r_dihedral_angle_3_deg15.085
r_long_range_B_refined8.857
r_long_range_B_other8.853
r_dihedral_angle_1_deg6.621
r_scangle_other4.287
r_mcangle_it4.195
r_mcangle_other4.195
r_scbond_it2.647
r_scbond_other2.642
r_mcbond_it2.609
r_mcbond_other2.608
r_angle_refined_deg1.585
r_angle_other_deg1.276
r_chiral_restr0.083
r_bond_refined_d0.014
r_gen_planes_refined0.009
r_bond_other_d0.007
r_gen_planes_other0.006
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 Atoms8128
Nucleic Acid Atoms
Solvent Atoms89
Heterogen Atoms5

Software

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