1ODT

cephalosporin C deacetylase mutated, in complex with acetate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.50.1M MOPS PH 6.5 0.2 M NA ACETATE 30% MPD , 0.1M MGCL2,
Crystal Properties
Matthews coefficientSolvent content
2.243.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 157.167α = 90
b = 157.17β = 90
c = 132.098γ = 120
Symmetry
Space GroupH 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMIRRORS2002-06-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

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
11.699597.60.04814.93.163610
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)
11.6995.90.3932.72.8

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1ODS1.795.3563610337697.50.1580.1560.191RANDOM10.56
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]
-0.94-0.47-0.941.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.869
r_scangle_it3.793
r_scbond_it2.413
r_angle_refined_deg1.589
r_mcangle_it1.352
r_angle_other_deg1.075
r_mcbond_it0.783
r_symmetry_vdw_other0.33
r_nbd_other0.246
r_nbd_refined0.227
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.869
r_scangle_it3.793
r_scbond_it2.413
r_angle_refined_deg1.589
r_mcangle_it1.352
r_angle_other_deg1.075
r_mcbond_it0.783
r_symmetry_vdw_other0.33
r_nbd_other0.246
r_nbd_refined0.227
r_symmetry_vdw_refined0.218
r_symmetry_hbond_refined0.208
r_xyhbond_nbd_refined0.188
r_chiral_restr0.131
r_nbtor_other0.089
r_bond_refined_d0.016
r_gen_planes_refined0.008
r_gen_planes_other0.004
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms5054
Nucleic Acid Atoms
Solvent Atoms563
Heterogen Atoms8

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing