X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.527960% AS/360 mM Na,K phosphate/100 mM Na phosphate, pH 6.5
Crystal Properties
Matthews coefficientSolvent content
4.0869.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.21α = 90
b = 111.21β = 90
c = 137.03γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2012-09-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.9763ESRFID23-1

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
12.5448.1599.80.1460.143.56.938533
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)
12.542.6899.80.561.27.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONTHROUGHOUT2.5448.1531097165699.690.193060.191150.22903RANDOM59.392
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]
-0.67-0.34-0.672.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.71
r_dihedral_angle_4_deg17.151
r_dihedral_angle_3_deg15.703
r_dihedral_angle_1_deg6.06
r_long_range_B_refined4.436
r_long_range_B_other4.434
r_scangle_other2.455
r_mcangle_other2.135
r_mcangle_it2.133
r_scbond_it1.537
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.71
r_dihedral_angle_4_deg17.151
r_dihedral_angle_3_deg15.703
r_dihedral_angle_1_deg6.06
r_long_range_B_refined4.436
r_long_range_B_other4.434
r_scangle_other2.455
r_mcangle_other2.135
r_mcangle_it2.133
r_scbond_it1.537
r_scbond_other1.499
r_angle_refined_deg1.391
r_mcbond_it1.262
r_mcbond_other1.257
r_angle_other_deg0.778
r_chiral_restr0.164
r_bond_refined_d0.007
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4174
Nucleic Acid Atoms
Solvent Atoms15
Heterogen Atoms157

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data reduction
SCALAdata scaling
PHASERphasing