2VN5 | pdb_00002vn5

The Clostridium cellulolyticum dockerin displays a dual binding mode for its cohesin partner


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1OHZPDB ENTRY 1OHZ

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.2 M LITHIUM SULPHATE AND 25% W/V POLYETHYLENE GLYCOL MONOMETHYL ETHER 2000
Crystal Properties
Matthews coefficientSolvent content
2.0539.64

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.42α = 90
b = 76.42β = 90
c = 111.095γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2006-02-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.95098.50.0619.43.4563702
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)
11.91.9494.30.324.13

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1OHZ1.938.2128511152399.60.1820.1790.180.2340.23RANDOM33.96
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]
-0.04-0.02-0.040.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.701
r_dihedral_angle_3_deg15.056
r_dihedral_angle_1_deg6.573
r_scangle_it3.492
r_scbond_it2.296
r_angle_refined_deg1.542
r_mcangle_it1.339
r_mcbond_it0.802
r_chiral_restr0.126
r_bond_refined_d0.016
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2967
Nucleic Acid Atoms
Solvent Atoms293
Heterogen Atoms4

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing