1U60

MCSG APC5046 Probable glutaminase ybaS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5crystallization solution: 0.1M Hepes, 10% isopropanol, 20% PEG 4000. Cryoprotectant: crystallization solution plus 12% Ethylene glycol, pH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.4549.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.509α = 90
b = 155.891β = 90
c = 164.171γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDCUSTOM-MADEMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.97978APS19-ID

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
11.615077.9131904
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.611.6723

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT1.6140125216664178.720.144680.144680.142950.17761RANDOM13.24
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]
-0.71-1.682.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.01
r_scangle_it4.556
r_scbond_it2.902
r_angle_refined_deg1.599
r_mcangle_it1.507
r_angle_other_deg0.925
r_mcbond_it0.877
r_symmetry_vdw_other0.314
r_symmetry_vdw_refined0.25
r_nbd_other0.248
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.01
r_scangle_it4.556
r_scbond_it2.902
r_angle_refined_deg1.599
r_mcangle_it1.507
r_angle_other_deg0.925
r_mcbond_it0.877
r_symmetry_vdw_other0.314
r_symmetry_vdw_refined0.25
r_nbd_other0.248
r_symmetry_hbond_refined0.248
r_nbd_refined0.234
r_xyhbond_nbd_refined0.21
r_chiral_restr0.112
r_nbtor_other0.086
r_bond_refined_d0.018
r_gen_planes_refined0.008
r_gen_planes_other0.005
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9216
Nucleic Acid Atoms
Solvent Atoms1150
Heterogen Atoms75

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
AMoREphasing