5KGS
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one
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 | 63.186, 65.948, 203.898 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.277 - 2.100 |
| R-factor | 0.1774 |
| Rwork | 0.175 |
| R-free | 0.21900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4w1x |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.045 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 203.898 | 203.898 | 2.107 |
| High resolution limit [Å] | 2.100 | 9.747 | 2.100 |
| Rmerge | 0.094 | 0.039 | 0.390 |
| Rmeas | 0.102 | 0.042 | 0.424 |
| Rpim | 0.041 | 0.017 | 0.165 |
| Total number of observations | 317821 | 3423 | 3320 |
| Number of reflections | 50729 | ||
| <I/σ(I)> | 14.4 | 27.3 | 4.2 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 6.3 | 5.7 | 6.5 |
| CC(1/2) | 0.997 | 0.999 | 0.918 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 100 mM HEPES, 14% PEG 8000 |
