9C0P
M. tuberculosis PKS13 acyltransferase (AT) domain in complex with SuFEx inhibitor CEC215
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2022-06-30 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979338 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 106.665, 106.665, 258.890 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.580 - 1.870 |
| R-factor | 0.17304 |
| Rwork | 0.172 |
| R-free | 0.19795 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PDB-REDO |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.580 | 2.027 |
| High resolution limit [Å] | 1.870 | 1.873 |
| Rmerge | 0.136 | 1.484 |
| Rpim | 0.045 | |
| Number of reflections | 99712 | 4987 |
| <I/σ(I)> | 11.3 | |
| Completeness [%] | 95.9 | 68.5 |
| Redundancy | 9.9 | 10.4 |
| CC(1/2) | 0.999 | 0.654 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 289 | 0.1 M HEPES pH7.5, 1.8 M AmSO4, 4-6% PEG400 |
