2J62

Structure of a bacterial O-glcnacase in complex with glcnacstatin


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.6553.19

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 130.254α = 90
b = 145.92β = 90
c = 152.571γ = 90
Symmetry
Space GroupI 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
12.25201000.0712.83.7679212

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 DIFFRACTIONOTHERTHROUGHOUT2.262066547137299.60.180.1790.219RANDOM44.78
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]
0.081.36-1.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.825
r_dihedral_angle_4_deg19.249
r_dihedral_angle_3_deg16.456
r_dihedral_angle_1_deg7.456
r_scangle_it5.526
r_scbond_it3.914
r_mcangle_it2.183
r_mcbond_it1.441
r_angle_refined_deg1.401
r_symmetry_hbond_refined0.369
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.825
r_dihedral_angle_4_deg19.249
r_dihedral_angle_3_deg16.456
r_dihedral_angle_1_deg7.456
r_scangle_it5.526
r_scbond_it3.914
r_mcangle_it2.183
r_mcbond_it1.441
r_angle_refined_deg1.401
r_symmetry_hbond_refined0.369
r_nbtor_refined0.302
r_nbd_refined0.209
r_symmetry_vdw_refined0.191
r_xyhbond_nbd_refined0.14
r_chiral_restr0.1
r_bond_refined_d0.014
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 Atoms9257
Nucleic Acid Atoms
Solvent Atoms459
Heterogen Atoms58

Software

Software
Software NamePurpose
REFMACrefinement