2JAY

Proteasome beta subunit PrcB from Mycobacterium tuberculosis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.2M AMMONIUM SULFATE 30% PEG 4000
Crystal Properties
Matthews coefficientSolvent content
1.934

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 40.504α = 90
b = 40.473β = 97.71
c = 59.937γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2006-03-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW6MPG/DESY, HAMBURGBW6

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
11.992098.30.08183.213316
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)
11.992.0185.70.294.23.2

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 2FHG1.9959.441264366198.60.2120.2090.268RANDOM27.2
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]
-2.49-0.76-0.172.45
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.004
r_dihedral_angle_4_deg23.306
r_dihedral_angle_3_deg16.466
r_dihedral_angle_1_deg12.247
r_scangle_it4.512
r_scbond_it2.843
r_mcangle_it1.71
r_angle_refined_deg1.496
r_mcbond_it0.97
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.004
r_dihedral_angle_4_deg23.306
r_dihedral_angle_3_deg16.466
r_dihedral_angle_1_deg12.247
r_scangle_it4.512
r_scbond_it2.843
r_mcangle_it1.71
r_angle_refined_deg1.496
r_mcbond_it0.97
r_nbtor_refined0.305
r_symmetry_vdw_refined0.219
r_nbd_refined0.213
r_xyhbond_nbd_refined0.159
r_chiral_restr0.102
r_symmetry_hbond_refined0.063
r_bond_refined_d0.016
r_gen_planes_refined0.005
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 Atoms1434
Nucleic Acid Atoms
Solvent Atoms63
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing