8EQ7

Co-crystal structure of Chaetomium glucosidase with compound 20


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7T6W 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52970.1 Bis Tris pH 6.5, 1.6-2.0 M Ammonium sulfate
Crystal Properties
Matthews coefficientSolvent content
2.9358.01

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 135.937α = 90
b = 178.855β = 90
c = 179.883γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2021-03-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D0.9793APS23-ID-D

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)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
12.2146.8199.820.13930.05850.9959.116.6109324
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.212.28999.561.6270.68810.4961.196.5

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT7T6W2.2146.81104313542299.930.18760.18550.2299RANDOM42.756
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]
1.490.54-2.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.505
r_dihedral_angle_4_deg17.77
r_dihedral_angle_3_deg16.184
r_dihedral_angle_1_deg7.315
r_angle_refined_deg1.522
r_angle_other_deg1.293
r_chiral_restr0.074
r_bond_refined_d0.008
r_gen_planes_refined0.008
r_gen_planes_other0.002
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.505
r_dihedral_angle_4_deg17.77
r_dihedral_angle_3_deg16.184
r_dihedral_angle_1_deg7.315
r_angle_refined_deg1.522
r_angle_other_deg1.293
r_chiral_restr0.074
r_bond_refined_d0.008
r_gen_planes_refined0.008
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms12136
Nucleic Acid Atoms
Solvent Atoms338
Heterogen Atoms228

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing