1ZV9

Crystal structure analysis of a type II cohesin domain from the cellulosome of Acetivibrio cellulolyticus- SeMet derivative


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1QZNPDB ENTRY 1QZN

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6293Ammonium sulfate, pH 6, vapor diffusion, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.551.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.858α = 90
b = 53.858β = 90
c = 111.964γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4Mirrors2003-06-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-20.933ESRFID14-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.285098.90.0650.06524.212.84934948796-319.2
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.281.397.10.490.492.610.22340

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1QZN1.2846.634879648747246298.710.1180.1180.1160.158RANDOM12.949
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]
-0.26-0.13-0.260.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.055
r_scangle_it13.037
r_scbond_it11.196
r_dihedral_angle_3_deg9.849
r_mcangle_it7.389
r_mcbond_it6.832
r_dihedral_angle_1_deg6.505
r_dihedral_angle_4_deg6.027
r_rigid_bond_restr5.66
r_mcbond_other3.418
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.055
r_scangle_it13.037
r_scbond_it11.196
r_dihedral_angle_3_deg9.849
r_mcangle_it7.389
r_mcbond_it6.832
r_dihedral_angle_1_deg6.505
r_dihedral_angle_4_deg6.027
r_rigid_bond_restr5.66
r_mcbond_other3.418
r_angle_refined_deg1.472
r_angle_other_deg0.989
r_symmetry_vdw_refined0.3
r_symmetry_vdw_other0.278
r_nbd_refined0.236
r_nbd_other0.198
r_xyhbond_nbd_refined0.174
r_nbtor_refined0.164
r_symmetry_hbond_refined0.155
r_chiral_restr0.087
r_nbtor_other0.083
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1328
Nucleic Acid Atoms
Solvent Atoms316
Heterogen Atoms32

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
ProDCdata collection