6WS0
Rational drug design of phenazopyridine derivatives as novel inhibitors of Rev1-CT
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 280 |
| Detector technology | PIXEL |
| Collection date | 2019-06-25 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 69.376, 69.376, 106.391 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.070 - 2.240 |
| Rwork | 0.204 |
| R-free | 0.22100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vu7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.824 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.073 | 2.310 |
| High resolution limit [Å] | 2.238 | 2.238 |
| Rmeas | 0.107 | |
| Number of reflections | 14749 | 1267 |
| <I/σ(I)> | 12.9 | |
| Completeness [%] | 99.4 | |
| Redundancy | 9 | |
| CC(1/2) | 0.997 | 0.774 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 162 mM triammonium citrate and 18% w/v PEG 3350 |
