3B7K

Human Acyl-coenzyme A thioesterase 12


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP298350mM NaSCN, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.1743.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 82.7α = 90
b = 126.05β = 90
c = 185.34γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210mirrors2006-11-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-10.93400ESRFID14-1

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
12.72099.30.11612.57.16268072680769.8
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)
12.72.81000.5983.377.332737

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 1VPM2.719.89254672546713391000.23620.23620.233620.28479RANDOM55.179
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]
2.772.01-4.79
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.876
r_dihedral_angle_3_deg17.721
r_dihedral_angle_4_deg14.564
r_dihedral_angle_1_deg5.534
r_angle_refined_deg1.11
r_scangle_it1.065
r_scbond_it0.637
r_mcangle_it0.455
r_nbtor_refined0.292
r_symmetry_hbond_refined0.268
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.876
r_dihedral_angle_3_deg17.721
r_dihedral_angle_4_deg14.564
r_dihedral_angle_1_deg5.534
r_angle_refined_deg1.11
r_scangle_it1.065
r_scbond_it0.637
r_mcangle_it0.455
r_nbtor_refined0.292
r_symmetry_hbond_refined0.268
r_mcbond_it0.258
r_nbd_refined0.19
r_symmetry_vdw_refined0.148
r_xyhbond_nbd_refined0.145
r_chiral_restr0.069
r_bond_refined_d0.008
r_gen_planes_refined0.003
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 Atoms5917
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms144

Software

Software
Software NamePurpose
REFMACrefinement
ProDCdata collection
XDSdata reduction
XSCALEdata scaling
MOLREPphasing