2JBM | pdb_00002jbm

QPRTASE STRUCTURE FROM HUMAN


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.4549.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 110.925α = 90
b = 179.288β = 90
c = 194.555γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2002-12-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.6160.8686.50.078.63.7261406
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)
11.91.9551.10.52.8

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUTNONE260.972212741170989.40.1770.1760.250.208RANDOM8.53
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]
0.41-0.32-0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.816
r_dihedral_angle_4_deg24.473
r_dihedral_angle_3_deg13.388
r_dihedral_angle_1_deg4.851
r_scangle_it2.731
r_scbond_it1.624
r_angle_refined_deg1.211
r_mcangle_it0.868
r_mcbond_it0.568
r_symmetry_vdw_refined0.449
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.816
r_dihedral_angle_4_deg24.473
r_dihedral_angle_3_deg13.388
r_dihedral_angle_1_deg4.851
r_scangle_it2.731
r_scbond_it1.624
r_angle_refined_deg1.211
r_mcangle_it0.868
r_mcbond_it0.568
r_symmetry_vdw_refined0.449
r_nbtor_refined0.3
r_symmetry_hbond_refined0.244
r_nbd_refined0.2
r_xyhbond_nbd_refined0.15
r_chiral_restr0.082
r_bond_refined_d0.01
r_gen_planes_refined0.004
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 Atoms25036
Nucleic Acid Atoms
Solvent Atoms3040
Heterogen Atoms120

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling