2VCA

Family 89 glycoside hydrolase from Clostridium perfringens in complex with beta-N-acetyl-D-glucosamine


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.6453.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.773α = 90
b = 90.773β = 90
c = 252.779γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray113.15 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODE

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
12.0529.7199.10.084728432

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 DIFFRACTIONOTHERTHROUGHOUT2.052069107366899.10.1920.190.23RANDOM30.34
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]
1.070.541.07-1.61
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.393
r_dihedral_angle_4_deg18.41
r_dihedral_angle_3_deg14.758
r_dihedral_angle_1_deg8.516
r_scangle_it1.613
r_angle_refined_deg1.321
r_scbond_it0.981
r_mcangle_it0.682
r_mcbond_it0.359
r_nbtor_refined0.302
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7176
Nucleic Acid Atoms
Solvent Atoms887
Heterogen Atoms39

Software

Software
Software NamePurpose
REFMACrefinement