2QZ6

First crystal structure of a psychrophile class C beta-lactamase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION829820% PEG 6K, 0.1M Tris, pH8.0, vapor diffusion, temperature 298K, VAPOR DIFFUSION
Crystal Properties
Matthews coefficientSolvent content
2.1141.77

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.6α = 90
b = 69.7β = 90.9
c = 53.9γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2003-04-02SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30A0.9797ESRFBM30A

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
12.22095.40.03823.941572444
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)
2.22.399.90.06116.627667

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONAB INITIOTHROUGHOUTPDB ENTRY 2BLT2.2619.12137031372272295.060.192240.189580.24292RANDOM16.568
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]
-0.010.010.01
Coordinate Error
Structure Solution MethodRefinement High ResolutionRefinement Low Resolution
2715
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.853
r_dihedral_angle_4_deg24.201
r_dihedral_angle_3_deg20.697
r_dihedral_angle_1_deg6.309
r_scangle_it2.942
r_scbond_it1.987
r_angle_refined_deg1.405
r_mcangle_it1.255
r_mcbond_it0.755
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.853
r_dihedral_angle_4_deg24.201
r_dihedral_angle_3_deg20.697
r_dihedral_angle_1_deg6.309
r_scangle_it2.942
r_scbond_it1.987
r_angle_refined_deg1.405
r_mcangle_it1.255
r_mcbond_it0.755
r_nbtor_refined0.305
r_nbd_refined0.228
r_symmetry_vdw_refined0.215
r_symmetry_hbond_refined0.202
r_xyhbond_nbd_refined0.174
r_chiral_restr0.097
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2661
Nucleic Acid Atoms
Solvent Atoms134
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement