4HG6

Structure of a cellulose synthase - cellulose translocation intermediate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.527730% PEG200, 50mM NaCl, 0.1M MES, pH 6.5, VAPOR DIFFUSION, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
3.7367.06

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.12α = 90
b = 103.12β = 90
c = 468.32γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2012-03-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D0.97949APS23-ID-D

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.85099.9473574113322
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
13.253.4299

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)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 DIFFRACTIONSADTHROUGHOUT3.2534.811.54113339037205599.90.21860.216220.212840.28172RANDOM140.717
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]
4.54.5-8.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.319
r_scangle_it24.426
r_dihedral_angle_3_deg21.369
r_scbond_it17.934
r_dihedral_angle_4_deg17.863
r_mcangle_it13.262
r_mcbond_it8.832
r_rigid_bond_restr8.107
r_dihedral_angle_1_deg5.483
r_angle_refined_deg1.369
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.319
r_scangle_it24.426
r_dihedral_angle_3_deg21.369
r_scbond_it17.934
r_dihedral_angle_4_deg17.863
r_mcangle_it13.262
r_mcbond_it8.832
r_rigid_bond_restr8.107
r_dihedral_angle_1_deg5.483
r_angle_refined_deg1.369
r_chiral_restr0.09
r_gen_planes_refined0.01
r_bond_refined_d0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10780
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms249

Software

Software
Software NamePurpose
HKL-2000data collection
SHELXSphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling