X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1700 MM DI AMMONIUM TARTRATE, 100 MM NA ACETATE PH 4.6
Crystal Properties
Matthews coefficientSolvent content
2.244

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.76α = 90
b = 107.19β = 90
c = 243.95γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2006-06-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

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
131594.20.224.33182212
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)
133.286.40.6122.7

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 1FUU, 1FUK, 1P27315171579031000.2760.2730.328RANDOM51.92
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]
0.81.18-1.98
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.067
r_dihedral_angle_3_deg19.879
r_dihedral_angle_4_deg19.633
r_dihedral_angle_1_deg9.886
r_angle_refined_deg1.436
r_scangle_it1.11
r_angle_other_deg0.959
r_scbond_it0.716
r_mcangle_it0.533
r_mcbond_it0.457
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.067
r_dihedral_angle_3_deg19.879
r_dihedral_angle_4_deg19.633
r_dihedral_angle_1_deg9.886
r_angle_refined_deg1.436
r_scangle_it1.11
r_angle_other_deg0.959
r_scbond_it0.716
r_mcangle_it0.533
r_mcbond_it0.457
r_nbd_refined0.258
r_symmetry_vdw_other0.256
r_nbd_other0.196
r_nbtor_refined0.196
r_xyhbond_nbd_refined0.186
r_symmetry_vdw_refined0.183
r_symmetry_hbond_refined0.17
r_chiral_restr0.135
r_nbtor_other0.091
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d0.003
r_gen_planes_other0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
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 Atoms5139
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing