4RZT

Lac repressor engineered to bind sucralose, sucralose-bound tetramer


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.42980.1M HEPES, pH7.5, 10% polyethylene glycol 6000, and 5% MPD, pH 7.4, vapor diffusion, hanging drop, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.448.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 163.59α = 90
b = 74.08β = 119.91
c = 149.16γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2014-10-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C0.9791APS24-ID-C

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
13.0381.6784.80.07912.2424030-3
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)
13.033.1811.30.582.04

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT3.181.6622808123085.040.207130.205130.24335RANDOM97.245
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]
-3.53-12.961.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.972
r_dihedral_angle_4_deg22.14
r_dihedral_angle_3_deg17.949
r_dihedral_angle_1_deg7.089
r_mcangle_it5.02
r_scbond_it3.152
r_mcbond_other3.054
r_mcbond_it3.053
r_angle_refined_deg1.496
r_angle_other_deg1.003
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.972
r_dihedral_angle_4_deg22.14
r_dihedral_angle_3_deg17.949
r_dihedral_angle_1_deg7.089
r_mcangle_it5.02
r_scbond_it3.152
r_mcbond_other3.054
r_mcbond_it3.053
r_angle_refined_deg1.496
r_angle_other_deg1.003
r_chiral_restr0.071
r_bond_refined_d0.011
r_gen_planes_refined0.006
r_bond_other_d0.004
r_gen_planes_other0.004
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 Atoms8679
Nucleic Acid Atoms
Solvent Atoms16
Heterogen Atoms92

Software

Software
Software NamePurpose
REFMACrefinement
PHASERphasing
BUSTER-TNTrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
XSCALEdata scaling