8V90
TtgR variant 3A7 with naltrexone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-03-31 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.127 |
| Spacegroup name | P 1 |
| Unit cell lengths | 43.100, 43.169, 115.826 |
| Unit cell angles | 99.07, 97.02, 95.97 |
Refinement procedure
| Resolution | 27.600 - 2.080 |
| R-factor | 0.2031 |
| Rwork | 0.201 |
| R-free | 0.24920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.816 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.600 | 2.154 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmerge | 0.077 | 0.440 |
| Rpim | 0.048 | |
| Number of reflections | 44735 | 4030 |
| <I/σ(I)> | 9.34 | 2.35 |
| Completeness [%] | 91.6 | 81.13 |
| Redundancy | 3.5 | 3.5 |
| CC(1/2) | 0.994 | 0.894 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 100 mM Bis-Tris pH 6.5 18- 20% MEPEG 2000, 200 mM MgSO4 |
