3S22

AMP-C BETA-LACTAMASE (PSEUDOMONAS AERUGINOSA) in complex with an inhibitor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.529118% PEG 3350, 10% 2-propanol, 100 mM Imidazole, micro seeding, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.141.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.891α = 90
b = 71.891β = 90
c = 105.889γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102007-07-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID1.00APS17-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.655095.80.12963.84210940341-3-325.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.65304206338261203595.820.184480.182720.21872RANDOM18.106
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]
-0.32-0.210.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.936
r_dihedral_angle_4_deg15.03
r_dihedral_angle_3_deg13.105
r_dihedral_angle_1_deg5.976
r_scangle_it2.825
r_scbond_it1.898
r_angle_refined_deg1.307
r_mcangle_it1.007
r_mcbond_it0.652
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.936
r_dihedral_angle_4_deg15.03
r_dihedral_angle_3_deg13.105
r_dihedral_angle_1_deg5.976
r_scangle_it2.825
r_scbond_it1.898
r_angle_refined_deg1.307
r_mcangle_it1.007
r_mcbond_it0.652
r_nbtor_refined0.307
r_symmetry_hbond_refined0.27
r_nbd_refined0.2
r_xyhbond_nbd_refined0.157
r_symmetry_vdw_refined0.152
r_chiral_restr0.088
r_bond_refined_d0.01
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 Atoms2756
Nucleic Acid Atoms
Solvent Atoms386
Heterogen Atoms22

Software

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