4ZZU | pdb_00004zzu

Geotrichum candidum Cel7A structure complex with thio-linked cellotetraose at 1.4A


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1GPIPDB ENTRY 1GPI

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.90.2M MAGNESIUM CHLORIDE HEXAHYDRATE, 20% PEG 3350, pH 5.9
Crystal Properties
Matthews coefficientSolvent content
2.0138.73

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.71α = 90
b = 90.52β = 109.62
c = 55.09γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDMIRRORS2013-10-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I911-3MAX III911-3

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
11.4427.6299.50.0513.73.17023513.7
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)
11.441.4797.90.224.42.5

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1GPI1.4451.8966682351699.40.151120.150260.160.167160.18RANDOM9.936
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]
-0.41-0.091.08-0.49
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.143
r_dihedral_angle_4_deg21.099
r_dihedral_angle_3_deg11.217
r_dihedral_angle_1_deg6.027
r_angle_refined_deg1.15
r_angle_other_deg0.781
r_mcangle_it0.666
r_mcbond_it0.363
r_mcbond_other0.363
r_scbond_it0.312
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.143
r_dihedral_angle_4_deg21.099
r_dihedral_angle_3_deg11.217
r_dihedral_angle_1_deg6.027
r_angle_refined_deg1.15
r_angle_other_deg0.781
r_mcangle_it0.666
r_mcbond_it0.363
r_mcbond_other0.363
r_scbond_it0.312
r_chiral_restr0.065
r_bond_refined_d0.004
r_gen_planes_refined0.004
r_bond_other_d0.002
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3259
Nucleic Acid Atoms
Solvent Atoms609
Heterogen Atoms130

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
CCP4phasing