X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.5277hepes, ammonium sulphate, PEG-400, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.652

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.14α = 90
b = 60.97β = 99.99
c = 74.06γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42004-02-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-20.933ESRFID14-2

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
11.32096102851102851-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.31.493.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.319.57977069770651431000.140250.140250.138870.16648RANDOM15.914
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]
-0.46-0.2-0.60.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.702
r_scangle_it5.082
r_sphericity_free4.998
r_sphericity_bonded4.482
r_scbond_it3.34
r_mcangle_it2.457
r_mcbond_it1.683
r_angle_refined_deg1.589
r_rigid_bond_restr1.561
r_nbd_refined0.191
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.702
r_scangle_it5.082
r_sphericity_free4.998
r_sphericity_bonded4.482
r_scbond_it3.34
r_mcangle_it2.457
r_mcbond_it1.683
r_angle_refined_deg1.589
r_rigid_bond_restr1.561
r_nbd_refined0.191
r_symmetry_vdw_refined0.19
r_symmetry_hbond_refined0.124
r_xyhbond_nbd_refined0.111
r_chiral_restr0.108
r_bond_refined_d0.016
r_gen_planes_refined0.009
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3062
Nucleic Acid Atoms
Solvent Atoms512
Heterogen Atoms19

Software

Software
Software NamePurpose
REFMACrefinement
ProDCdata collection
XDSdata scaling
MOLREPphasing