1NX4

The crystal structure of carbapenem synthase (CarC)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.5292PEG 8000, ammonium acetate, isopropanol, Tris, iron sulphate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Crystal Properties
Matthews coefficientSolvent content
2.754.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.93α = 90
b = 163.946β = 90
c = 146.455γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4mirrors2002-01-29MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.20.9785, 0.9790, 1.0000SRSPX14.2

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
12.481.6599.70.0639.917361537852
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)
12.42.4699.40.2912.5

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT2.481.653785235985189699.690.223170.223170.220830.2678RANDOM23.398
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]
2.110.98-3.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg18.741
r_dihedral_angle_1_deg5.029
r_scangle_it3.669
r_scbond_it2.44
r_angle_refined_deg1.887
r_mcangle_it1.533
r_mcbond_it0.849
r_xyhbond_nbd_refined0.147
r_chiral_restr0.129
r_nbd_refined0.129
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg18.741
r_dihedral_angle_1_deg5.029
r_scangle_it3.669
r_scbond_it2.44
r_angle_refined_deg1.887
r_mcangle_it1.533
r_mcbond_it0.849
r_xyhbond_nbd_refined0.147
r_chiral_restr0.129
r_nbd_refined0.129
r_symmetry_hbond_refined0.123
r_symmetry_vdw_refined0.111
r_metal_ion_refined0.084
r_bond_refined_d0.018
r_gen_planes_refined0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6072
Nucleic Acid Atoms
Solvent Atoms243
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
SOLVEphasing