X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
125% PEG 3350, 0.20M NACL, 0.1M BIS-TRIS PH 5.5
Crystal Properties
Matthews coefficientSolvent content
2.2477

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 36.14α = 98.94
b = 37.41β = 103.84
c = 64.08γ = 94.79
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1002014-05-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I03DiamondI03

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
11.834.8191.10.06121.7287701
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)
11.81.8590.50.52.11.6

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 REPLACEMENTTHROUGHOUTNONE1.834.8127405136597.160.179210.177010.22178RANDOM27.57
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]
2.881.090.27-1.37-0.04-1.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.419
r_dihedral_angle_4_deg21.798
r_dihedral_angle_3_deg13.301
r_dihedral_angle_1_deg6.424
r_mcangle_it2.66
r_scbond_it2.357
r_mcbond_other1.727
r_mcbond_it1.726
r_angle_refined_deg1.436
r_angle_other_deg0.906
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.419
r_dihedral_angle_4_deg21.798
r_dihedral_angle_3_deg13.301
r_dihedral_angle_1_deg6.424
r_mcangle_it2.66
r_scbond_it2.357
r_mcbond_other1.727
r_mcbond_it1.726
r_angle_refined_deg1.436
r_angle_other_deg0.906
r_chiral_restr0.082
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.002
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_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms2432
Nucleic Acid Atoms
Solvent Atoms263
Heterogen Atoms48

Software

Software
Software NamePurpose
REFMACrefinement
Rosettaphasing