5KGT
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 4.2.2 |
| Synchrotron site | ALS |
| Beamline | 4.2.2 |
| Temperature [K] | 100 |
| Detector technology | CMOS |
| Collection date | 2015-09-24 |
| Detector | RDI CMOS_8M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.024, 66.085, 202.147 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.814 - 2.250 |
| R-factor | 0.174 |
| Rwork | 0.171 |
| R-free | 0.22360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4w1x |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.877 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.9) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 63.020 | 63.020 | 2.320 |
| High resolution limit [Å] | 2.250 | 9.000 | 2.250 |
| Rmerge | 0.100 | 0.028 | 0.399 |
| Rmeas | 0.108 | 0.031 | 0.433 |
| Rpim | 0.040 | 0.012 | 0.169 |
| Total number of observations | 290773 | 4739 | 24246 |
| Number of reflections | 41063 | ||
| <I/σ(I)> | 17.5 | 43 | 4.5 |
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 7.1 | 6.3 | 6.5 |
| CC(1/2) | 0.997 | 0.999 | 0.882 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 100 mM HEPES, 13% PEG 8000 |
