8SSH
MtrR from Neisseria gonorrhoeae bound to Ethinyl Estradiol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2023-02-24 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9765 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 57.923, 85.709, 211.556 |
| Unit cell angles | 90.00, 90.78, 90.00 |
Refinement procedure
| Resolution | 43.520 - 3.200 |
| R-factor | 0.2036 |
| Rwork | 0.200 |
| R-free | 0.27870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8fw0 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.167 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.520 | 3.314 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Number of reflections | 16998 | 1656 |
| <I/σ(I)> | 11.53 | 2.3 |
| Completeness [%] | 98.5 | |
| Redundancy | 1.9 | |
| CC(1/2) | 0.997 | 0.815 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295 | 1200 mM Sodium phosphate monobasic/800 mM Potassium phosphate dibasic, 100 mM CAPS/Sodium hydroxide pH 10.5, 200 mM Lithium Sulfate |
