5TE2
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a mechanism-based inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-04-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.696, 66.364, 203.956 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.608 - 1.800 |
| R-factor | 0.1691 |
| Rwork | 0.168 |
| R-free | 0.19330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4w1x |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.862 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 101.978 | 101.978 | 1.806 |
| High resolution limit [Å] | 1.800 | 8.353 | 1.800 |
| Rmerge | 0.055 | 0.027 | 0.373 |
| Rmeas | 0.060 | 0.030 | 0.404 |
| Rpim | 0.023 | 0.012 | 0.154 |
| Total number of observations | 522874 | 5376 | 5023 |
| Number of reflections | 79860 | ||
| <I/σ(I)> | 22 | 44.9 | 4.9 |
| Completeness [%] | 100.0 | 100 | 99.7 |
| Redundancy | 6.5 | 5.8 | 6.8 |
| CC(1/2) | 0.999 | 0.999 | 0.944 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 100 mM HEPES, 7% PEG 8000 |
