6H4F

TarP-3RboP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.729325% PEG 3350, 250 mM magnesium chloride, 0.1 M sodium citrate, pH 5.7.
Crystal Properties
Matthews coefficientSolvent content
2.6954.27

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 95.61α = 90
b = 217.27β = 91.38
c = 123.99γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2015-10-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06DA1.00000SLSX06DA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.1849.81000.13711.97262098
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.182.22

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 REPLACEMENTTHROUGHOUT6H1J2.1849.752489931310599.950.173650.172030.20478RANDOM43.87
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]
-0.350.090.150.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.065
r_dihedral_angle_4_deg14.794
r_dihedral_angle_3_deg14.24
r_long_range_B_refined9.93
r_long_range_B_other9.93
r_scangle_other8.429
r_scbond_it6.508
r_scbond_other6.504
r_mcangle_other6.147
r_mcangle_it6.146
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.065
r_dihedral_angle_4_deg14.794
r_dihedral_angle_3_deg14.24
r_long_range_B_refined9.93
r_long_range_B_other9.93
r_scangle_other8.429
r_scbond_it6.508
r_scbond_other6.504
r_mcangle_other6.147
r_mcangle_it6.146
r_dihedral_angle_1_deg6.031
r_mcbond_it4.752
r_mcbond_other4.749
r_angle_refined_deg1.226
r_angle_other_deg1
r_chiral_restr0.062
r_bond_refined_d0.008
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms29734
Nucleic Acid Atoms
Solvent Atoms2332
Heterogen Atoms507

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing