2VAV

Crystal structure of deacetylcephalosporin C acetyltransferase (DAC-Soak)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
118-19% PEG 4000, 0.1M IMIDAZOLE, 0.5M NACL, 0.2M SODIUM ACETATE
Crystal Properties
Matthews coefficientSolvent content
2.5352

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 122.065α = 90
b = 108.865β = 90.03
c = 195.792γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHTOROIDAL MIRROR2007-02-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
12.5109.111000.0812.93.71772996
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)
12.52.641000.373.33.8

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 DIFFRACTIONOTHERTHROUGHOUTNONE2.5103.7173708341999.90.220.2190.255RANDOM28.52
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]
-0.950.111.92-0.97
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.398
r_dihedral_angle_4_deg19.365
r_dihedral_angle_3_deg16.719
r_dihedral_angle_1_deg7.269
r_scangle_it3.951
r_scbond_it2.405
r_angle_refined_deg1.718
r_mcangle_it1.573
r_mcbond_it0.967
r_symmetry_hbond_refined0.326
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.398
r_dihedral_angle_4_deg19.365
r_dihedral_angle_3_deg16.719
r_dihedral_angle_1_deg7.269
r_scangle_it3.951
r_scbond_it2.405
r_angle_refined_deg1.718
r_mcangle_it1.573
r_mcbond_it0.967
r_symmetry_hbond_refined0.326
r_nbtor_refined0.317
r_symmetry_vdw_refined0.308
r_nbd_refined0.226
r_xyhbond_nbd_refined0.166
r_chiral_restr0.113
r_bond_refined_d0.015
r_gen_planes_refined0.007
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 Atoms32606
Nucleic Acid Atoms
Solvent Atoms499
Heterogen Atoms369

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
REFMACphasing