X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.5651.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.86α = 90
b = 121.41β = 90
c = 184.71γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray113CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X8CNSLSX8C

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
12.72091.80.1215.47.7472212

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 DIFFRACTIONOTHERTHROUGHOUT2.7185.747221254991.30.1860.1820.255RANDOM15.58
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]
0.01-0.580.58
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.708
r_dihedral_angle_4_deg19.624
r_dihedral_angle_3_deg16.117
r_dihedral_angle_1_deg6.129
r_scangle_it1.505
r_angle_refined_deg1.282
r_scbond_it0.927
r_mcangle_it0.707
r_symmetry_vdw_refined0.601
r_mcbond_it0.398
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.708
r_dihedral_angle_4_deg19.624
r_dihedral_angle_3_deg16.117
r_dihedral_angle_1_deg6.129
r_scangle_it1.505
r_angle_refined_deg1.282
r_scbond_it0.927
r_mcangle_it0.707
r_symmetry_vdw_refined0.601
r_mcbond_it0.398
r_nbtor_refined0.306
r_symmetry_hbond_refined0.284
r_nbd_refined0.205
r_xyhbond_nbd_refined0.151
r_chiral_restr0.078
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms13096
Nucleic Acid Atoms
Solvent Atoms423
Heterogen Atoms46

Software

Software
Software NamePurpose
REFMACrefinement