8U0Q
Co-crystal structure of optimized analog TDI-13537 provided new insights into the potency determinants of the sulfonamide inhibitor series
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-13 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.95367 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 83.335, 97.928, 123.806 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.530 - 1.690 |
| R-factor | 0.1727 |
| Rwork | 0.171 |
| R-free | 0.20770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.367 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.530 | 1.750 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Number of reflections | 113737 | 11237 |
| <I/σ(I)> | 9.5 | |
| Completeness [%] | 100.0 | |
| Redundancy | 11.2 | |
| CC(1/2) | 0.990 | 0.550 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.1 M Tris-HCl, pH 8.5, 16% PEG 10000, 17.5% Glycerol |
