2V20

Structure of a TEM-1 beta-lactamase insertant allosterically regulated by kanamycin and anions. Complex with sulfate.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5RESERVOIR: MES 0.1M PH 6.5, PEG5000MME 30%(W/V), AMMONIUM SULFATE 0.2M. DROP: 0.5UL PROTEIN SOLUTION AND 0.5 UL RESERVOIR
Crystal Properties
Matthews coefficientSolvent content
1.934.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.08α = 90
b = 72.142β = 90
c = 73.495γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHVERTICALLY FOCUSSING MIRROR2007-02-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X12EMBL/DESY, HAMBURGX12

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
11.6718980.04183.628557
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)
11.671.7592.30.254.53.4

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2V1Z1.6751.527107145098.40.1820.180.223RANDOM14.7
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_2_deg34.919
r_dihedral_angle_4_deg15.405
r_dihedral_angle_3_deg13.508
r_dihedral_angle_1_deg5.91
r_scangle_it3.663
r_scbond_it2.657
r_angle_refined_deg1.833
r_mcangle_it1.543
r_mcbond_it1.373
r_angle_other_deg1.086
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.919
r_dihedral_angle_4_deg15.405
r_dihedral_angle_3_deg13.508
r_dihedral_angle_1_deg5.91
r_scangle_it3.663
r_scbond_it2.657
r_angle_refined_deg1.833
r_mcangle_it1.543
r_mcbond_it1.373
r_angle_other_deg1.086
r_symmetry_vdw_other0.304
r_symmetry_hbond_refined0.225
r_nbd_refined0.214
r_nbd_other0.201
r_nbtor_refined0.177
r_xyhbond_nbd_refined0.153
r_symmetry_vdw_refined0.133
r_chiral_restr0.11
r_nbtor_other0.09
r_bond_refined_d0.02
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2087
Nucleic Acid Atoms
Solvent Atoms274
Heterogen Atoms11

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing