7K1C
TtgR in complex with resveratrol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-12-18 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.978560 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 57.730, 64.500, 223.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.630 - 1.900 |
R-factor | 0.1859 |
Rwork | 0.183 |
R-free | 0.22470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xdn |
RMSD bond length | 0.016 |
RMSD bond angle | 1.225 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.8.2) |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.630 | 1.968 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.077 | 1.294 |
Rmeas | 0.080 | 1.339 |
Rpim | 0.021 | 0.345 |
Number of reflections | 33367 | 3316 |
<I/σ(I)> | 22.92 | 2.06 |
Completeness [%] | 99.9 | 99.97 |
Redundancy | 14.4 | 14.9 |
CC(1/2) | 0.999 | 0.739 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 200 nL of protein at 9.8 mg/mL (0.41 millimolar) in 5mM HEPES pH 7.5, 50 mM NaCl, 0.3 mM TCEP and 0.5 millimolar resveratrol was equilibrated against 250 nL 18% PEG4000, 0.2M MgCl2, 0.1M bistris HCl pH 6.5 in a SD2 plate using a Mosquito crystallization robot. Samples were cryoprotected with reservoir solution supplemented with 35% PEG4000. Samples looped in Mitegen micro mounts were flash cooled by immersion in liquid nitrogen. Crystals were grown at 293K |