3QC5

GspB


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.4296.156 mg/mL GspB buffered in 20 mM Tris, 33% Jeffamine ED-2001, 0.1 M HEPES, 0.15 M KCl, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 296.15K
Crystal Properties
Matthews coefficientSolvent content
2.0740.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 33.681α = 90
b = 96.753β = 90
c = 100.192γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayCCDMARMOSAIC 225 mm CCD2009-06-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-FAPS21-ID-F

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.45092.7608162
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.41.4554.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.430.760741254299.60.1440.1420.172RANDOM17.31
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.399
r_dihedral_angle_4_deg15.343
r_dihedral_angle_3_deg10.848
r_dihedral_angle_1_deg5.901
r_scangle_it5.009
r_scbond_it3.248
r_mcangle_it2.249
r_rigid_bond_restr1.435
r_mcbond_it1.403
r_angle_refined_deg1.378
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.399
r_dihedral_angle_4_deg15.343
r_dihedral_angle_3_deg10.848
r_dihedral_angle_1_deg5.901
r_scangle_it5.009
r_scbond_it3.248
r_mcangle_it2.249
r_rigid_bond_restr1.435
r_mcbond_it1.403
r_angle_refined_deg1.378
r_chiral_restr0.098
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2725
Nucleic Acid Atoms
Solvent Atoms385
Heterogen Atoms22

Software

Software
Software NamePurpose
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
DENZOdata reduction
SCALEPACKdata scaling