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 |