5L52

Yeast 20S proteasome in complex with epoxyketone inhibitor 14


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5CZ4 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.829220 mM MgAC2, 13% MPD, 0.1 M MES
Crystal Properties
Matthews coefficientSolvent content
3.6766.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 135.44α = 90
b = 300.22β = 112.98
c = 144.34γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2015-04-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.0SLSX06SA

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
12.73096.70.0614.83.1280131
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)
12.72.898.40.5382.8

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 REPLACEMENTTHROUGHOUT5CZ42.7152661241400796.790.186970.185750.21004RANDOM65.465
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]
2.41-1.31-5.722.84
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.061
r_sphericity_free32.826
r_sphericity_bonded17.583
r_dihedral_angle_4_deg14.702
r_dihedral_angle_3_deg14.217
r_dihedral_angle_1_deg4.995
r_long_range_B_refined3.718
r_long_range_B_other3.688
r_mcangle_it3.288
r_mcangle_other3.288
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.061
r_sphericity_free32.826
r_sphericity_bonded17.583
r_dihedral_angle_4_deg14.702
r_dihedral_angle_3_deg14.217
r_dihedral_angle_1_deg4.995
r_long_range_B_refined3.718
r_long_range_B_other3.688
r_mcangle_it3.288
r_mcangle_other3.288
r_scangle_other2.848
r_mcbond_it2.457
r_mcbond_other2.457
r_scbond_it2.306
r_scbond_other2.306
r_angle_refined_deg0.938
r_rigid_bond_restr0.871
r_angle_other_deg0.805
r_chiral_restr0.051
r_bond_refined_d0.004
r_gen_planes_refined0.003
r_bond_other_d0.002
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms49178
Nucleic Acid Atoms
Solvent Atoms450
Heterogen Atoms216

Software

Software
Software NamePurpose
XDSdata reduction
XSCALEdata scaling
REFMACphasing
REFMACrefinement