4ZZP

Dictyostelium purpureum cellobiohydrolase Cel7A apo structure


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
170.1 M SODIUM MALONATE PH 7.0, 12% W/V PEG 3350.
Crystal Properties
Matthews coefficientSolvent content
2.1242

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.643α = 90
b = 85.185β = 90
c = 168.503γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rSILICON TOROIDAL MIRROR2014-07-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
12.746.999.90.255.36.6227872
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)
12.72.8599.90.53.26.3

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 REPLACEMENTTHROUGHOUTPDB ENTRY 4D5J2.784.2521569114499.810.238530.234590.31337RANDOM15.656
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]
-0.812.29-1.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.253
r_dihedral_angle_4_deg19.129
r_dihedral_angle_3_deg15.015
r_dihedral_angle_1_deg6.239
r_long_range_B_refined1.465
r_long_range_B_other1.453
r_angle_refined_deg1.269
r_angle_other_deg0.733
r_mcangle_it0.587
r_mcangle_other0.587
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.253
r_dihedral_angle_4_deg19.129
r_dihedral_angle_3_deg15.015
r_dihedral_angle_1_deg6.239
r_long_range_B_refined1.465
r_long_range_B_other1.453
r_angle_refined_deg1.269
r_angle_other_deg0.733
r_mcangle_it0.587
r_mcangle_other0.587
r_scangle_other0.349
r_mcbond_it0.316
r_mcbond_other0.316
r_scbond_it0.186
r_scbond_other0.186
r_chiral_restr0.06
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms6608
Nucleic Acid Atoms
Solvent Atoms170
Heterogen Atoms42

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
REFMACphasing