9C9O
M. tuberculosis PKS13 acyltransferase (AT) domain in complex with SuFEx inhibitor CMX410 - reaction product
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] | 120 |
| Detector technology | PIXEL |
| Collection date | 2022-09-26 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.920105 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 106.673, 106.673, 258.740 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.240 - 2.020 |
| R-factor | 0.1956 |
| Rwork | 0.194 |
| R-free | 0.23100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.914 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 98.620 | 2.163 |
| High resolution limit [Å] | 2.019 | 2.019 |
| Rmerge | 0.126 | 1.324 |
| Rpim | 0.051 | 0.561 |
| Number of reflections | 79459 | 3973 |
| <I/σ(I)> | 10.5 | |
| Completeness [%] | 92.6 | 67.1 |
| Redundancy | 7 | 6.5 |
| CC(1/2) | 0.997 | 0.579 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 290 | 0.1 M HEPES pH 7.5, 1.7 M (NH4)2SO4, 4-6% PEG 400 |
