4XEB

The structure of P. funicolosum Cel7A


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4293Sitting drop with 50 uL of well solution and drops containing 0.5 uL of well solution and 1.5 uL of protein solution. Well solution: 0.27 M sodium phosphate, 1.53 M potassium phosphate dibasic pH 4.0; Protein solution: 15.5 mg/ml of protein in 20 mM acetate, pH 5.0, 100 mM NaCl, 50 mM cellobiose, 5 mM cellohexaose
Crystal Properties
Matthews coefficientSolvent content
2.0640.39

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.972α = 90
b = 61.836β = 98.77
c = 85.849γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBruker Platinum 1352013-10-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEBRUKER AXS MICROSTAR1.54188

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
11.784.84990.102612.998.6340134
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)
11.71.894.40.3991.662.13

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 3PL31.75037520118895.510.139540.137560.20301RANDOM12.935
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]
0.250.02-0.310.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.014
r_dihedral_angle_4_deg19.1
r_dihedral_angle_1_deg13.102
r_dihedral_angle_3_deg12.815
r_long_range_B_refined6.434
r_long_range_B_other5.512
r_scangle_other2.604
r_angle_refined_deg1.904
r_scbond_it1.693
r_scbond_other1.692
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.014
r_dihedral_angle_4_deg19.1
r_dihedral_angle_1_deg13.102
r_dihedral_angle_3_deg12.815
r_long_range_B_refined6.434
r_long_range_B_other5.512
r_scangle_other2.604
r_angle_refined_deg1.904
r_scbond_it1.693
r_scbond_other1.692
r_mcangle_it1.691
r_mcangle_other1.691
r_mcbond_it1.092
r_mcbond_other1.09
r_angle_other_deg0.971
r_chiral_restr0.127
r_bond_refined_d0.018
r_gen_planes_refined0.009
r_bond_other_d0.006
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 Atoms3177
Nucleic Acid Atoms
Solvent Atoms820
Heterogen Atoms137

Software

Software
Software NamePurpose
REFMACrefinement
PROTEUM PLUSdata scaling