X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 6F9V 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.5289.1530% PEG 550 MME/PEG 20000, 0.1 M Tris/Bicine pH 8.5, and 60 mM divalent cations (molecular dimensions screen, Morpheus A9)
Crystal Properties
Matthews coefficientSolvent content
2.8456.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.337α = 88.75
b = 78.222β = 64.703
c = 83.011γ = 75.248
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2016-12-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.9282DiamondI04

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rpim I (All)CC (Half)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
11.975.2797.90.060.9977.26.9123919
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.930.9370.357

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.975.268123910624697.8910.1910.18830.233RANDOM41.21
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]
-0.5260.3650.145-0.3330.7020.606
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg16.311
r_dihedral_angle_3_deg16.249
r_dihedral_angle_2_deg10.413
r_lrange_it7.409
r_dihedral_angle_1_deg6.974
r_scangle_it5.991
r_scbond_it4.281
r_mcangle_it3.564
r_mcbond_it2.666
r_angle_refined_deg2.058
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg16.311
r_dihedral_angle_3_deg16.249
r_dihedral_angle_2_deg10.413
r_lrange_it7.409
r_dihedral_angle_1_deg6.974
r_scangle_it5.991
r_scbond_it4.281
r_mcangle_it3.564
r_mcbond_it2.666
r_angle_refined_deg2.058
r_nbtor_refined0.313
r_nbd_refined0.22
r_symmetry_nbd_refined0.211
r_chiral_restr0.141
r_xyhbond_nbd_refined0.14
r_symmetry_xyhbond_nbd_refined0.124
r_bond_refined_d0.014
r_gen_planes_refined0.012
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9914
Nucleic Acid Atoms
Solvent Atoms445
Heterogen Atoms326

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
Aimlessdata scaling
PHASERphasing