X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1CF3 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7280100 mM HEPES 40% v/v dioxane
Crystal Properties
Matthews coefficientSolvent content
2.9458.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 128.657α = 90
b = 128.657β = 90
c = 77.693γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plate2013-05-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR5911.54

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
11.8645.2798.112.68.261296

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT1CF31.87111.4258032324399.450.166780.164720.20393RANDOM20.215
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]
-0.04-0.02-0.040.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.698
r_dihedral_angle_4_deg14.859
r_dihedral_angle_3_deg11.91
r_dihedral_angle_1_deg6.742
r_long_range_B_refined4.259
r_long_range_B_other4.259
r_scangle_other2.562
r_angle_refined_deg1.952
r_mcangle_it1.664
r_mcangle_other1.664
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.698
r_dihedral_angle_4_deg14.859
r_dihedral_angle_3_deg11.91
r_dihedral_angle_1_deg6.742
r_long_range_B_refined4.259
r_long_range_B_other4.259
r_scangle_other2.562
r_angle_refined_deg1.952
r_mcangle_it1.664
r_mcangle_other1.664
r_scbond_it1.647
r_scbond_other1.645
r_angle_other_deg1.115
r_mcbond_it1.048
r_mcbond_other1.041
r_chiral_restr0.117
r_bond_refined_d0.019
r_gen_planes_refined0.011
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 Atoms4430
Nucleic Acid Atoms
Solvent Atoms427
Heterogen Atoms270

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing