5O59

Cellobiohydrolase Cel7A from T. atroviride


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7293Precipitant: 5 mM NiCl2 0.1 M HEPES pH 7.0 20% w/v PEG 3350 Sample in 20 mM Bis-Tris buffer, pH 7.0 Mixing 1:1
Crystal Properties
Matthews coefficientSolvent content
2.2645.63

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.85α = 90
b = 71.34β = 89.99
c = 102.912γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2013-11-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.97243ESRFID23-1

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
11.7558.6383.50.0878.82.881328
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)
11.751.8579.10.5042.9

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 DIFFRACTIONTHROUGHOUT1.7558.6363799341382.640.15780.156060.19015RANDOM18.063
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]
-0.060.040.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.649
r_dihedral_angle_4_deg19.643
r_dihedral_angle_3_deg11.702
r_dihedral_angle_1_deg6.392
r_angle_other_deg3.989
r_long_range_B_refined3.943
r_long_range_B_other3.715
r_scangle_other1.397
r_mcangle_other1.36
r_mcangle_it1.359
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.649
r_dihedral_angle_4_deg19.643
r_dihedral_angle_3_deg11.702
r_dihedral_angle_1_deg6.392
r_angle_other_deg3.989
r_long_range_B_refined3.943
r_long_range_B_other3.715
r_scangle_other1.397
r_mcangle_other1.36
r_mcangle_it1.359
r_angle_refined_deg1.353
r_scbond_it0.857
r_scbond_other0.856
r_mcbond_it0.796
r_mcbond_other0.792
r_chiral_restr0.078
r_bond_refined_d0.008
r_gen_planes_refined0.005
r_gen_planes_other0.005
r_bond_other_d
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6344
Nucleic Acid Atoms
Solvent Atoms849
Heterogen Atoms221

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
PHASERphasing