2CC1

Crystal structure of the class A beta-lactamase from Mycobacterium fortuitum


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.0840.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 35.66α = 90
b = 73.42β = 90
c = 91.32γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray300 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONLURE BEAMLINE DW32LUREDW32

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
12.1357.2686.90.062.511576
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.132.1853

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 1BSG2.1357.261157661586.90.1690.1670.224RANDOM18.97
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]
0.98-1.240.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.632
r_dihedral_angle_4_deg20.707
r_dihedral_angle_3_deg18.809
r_dihedral_angle_1_deg6.544
r_scangle_it5.17
r_scbond_it3.094
r_angle_refined_deg1.923
r_mcangle_it1.694
r_mcbond_it1.1
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.632
r_dihedral_angle_4_deg20.707
r_dihedral_angle_3_deg18.809
r_dihedral_angle_1_deg6.544
r_scangle_it5.17
r_scbond_it3.094
r_angle_refined_deg1.923
r_mcangle_it1.694
r_mcbond_it1.1
r_nbtor_refined0.307
r_xyhbond_nbd_refined0.302
r_symmetry_hbond_refined0.221
r_nbd_refined0.216
r_symmetry_vdw_refined0.193
r_chiral_restr0.131
r_bond_refined_d0.02
r_gen_planes_refined0.008
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_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 Atoms1969
Nucleic Acid Atoms
Solvent Atoms80
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
AMoREphasing