2XFE | pdb_00002xfe

vCBM60 in complex with galactobiose


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherAPO-VCBM60

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1810MM GALACTOTRIOSE, 0.01M ZINC CHLORIDE, 0.1 M TRIS/HCL PH 8.0, 20% (W/V) PEG 6000
Crystal Properties
Matthews coefficientSolvent content
1.7128

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 30.07α = 90
b = 49.54β = 90
c = 54.68γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray287CCDADSC CCD2009-11-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I03DiamondI03

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
11.8236.711000.0641.513.677722
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.821.871000.1415.613.5

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTAPO-VCBM601.8236.7173803551000.146950.144710.150.192190.2RANDOM8.943
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]
0.19-0.490.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.191
r_dihedral_angle_4_deg16.468
r_dihedral_angle_3_deg12.516
r_dihedral_angle_1_deg6.82
r_scangle_it4.335
r_scbond_it2.908
r_angle_refined_deg1.856
r_mcangle_it1.699
r_angle_other_deg1.493
r_mcbond_it1.021
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms816
Nucleic Acid Atoms
Solvent Atoms126
Heterogen Atoms25

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
MOLREPphasing