6C4U

Engineered FHA with Myc-pTBD peptide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2981.4 M Sodium Malonate
Crystal Properties
Matthews coefficientSolvent content
3.6966.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.18α = 90
b = 72.37β = 90
c = 280.35γ = 90
Symmetry
Space GroupP 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2017-06-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-F0.97872APS21-ID-F

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim 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
12.6140.1898.40.0690.9916.086.9647879
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.62.790.40.8671.175.78

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 REPLACEMENTTHROUGHOUT1g6g2.6140.1841567214097.110.23490.232740.2791RANDOM94.442
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]
-1.9510.91-8.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.538
r_dihedral_angle_4_deg19.14
r_dihedral_angle_3_deg16.076
r_long_range_B_refined16.063
r_long_range_B_other16.059
r_scangle_other11.972
r_mcangle_it11.487
r_mcangle_other11.485
r_dihedral_angle_1_deg8.221
r_scbond_it7.808
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.538
r_dihedral_angle_4_deg19.14
r_dihedral_angle_3_deg16.076
r_long_range_B_refined16.063
r_long_range_B_other16.059
r_scangle_other11.972
r_mcangle_it11.487
r_mcangle_other11.485
r_dihedral_angle_1_deg8.221
r_scbond_it7.808
r_scbond_other7.806
r_mcbond_it7.616
r_mcbond_other7.616
r_angle_refined_deg1.704
r_angle_other_deg0.994
r_chiral_restr0.104
r_bond_refined_d0.012
r_gen_planes_refined0.008
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 Atoms6408
Nucleic Acid Atoms
Solvent Atoms67
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
MOLREPphasing
Cootmodel building
XDSdata reduction