X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2930.2M ammonium acetate, 0.1M HEPES:NaOH pH 7.5, 27%(w/v) PEG3350
Crystal Properties
Matthews coefficientSolvent content
1.9135.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.765α = 90
b = 76.765β = 90
c = 68.161γ = 120
Symmetry
Space GroupP 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2702016-04-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPAL/PLS BEAMLINE 7A (6B, 6C1)0.97933PAL/PLS7A (6B, 6C1)

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
11.95099.3434.935239

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.947.5933467176899.320.18420.181340.23535RANDOM27.447
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]
0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.479
r_dihedral_angle_3_deg18.649
r_dihedral_angle_4_deg13.402
r_dihedral_angle_1_deg6.706
r_long_range_B_refined6.488
r_long_range_B_other6.448
r_scangle_other5.088
r_scbond_it3.334
r_scbond_other3.334
r_mcangle_it3.185
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.479
r_dihedral_angle_3_deg18.649
r_dihedral_angle_4_deg13.402
r_dihedral_angle_1_deg6.706
r_long_range_B_refined6.488
r_long_range_B_other6.448
r_scangle_other5.088
r_scbond_it3.334
r_scbond_other3.334
r_mcangle_it3.185
r_mcangle_other3.185
r_mcbond_it2.354
r_mcbond_other2.336
r_angle_refined_deg1.971
r_angle_other_deg1.159
r_chiral_restr0.143
r_bond_refined_d0.018
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms4214
Nucleic Acid Atoms
Solvent Atoms190
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data processing
HKL-2000data scaling