5BO3
Bianthranilate-like inhibitor with 5 atom "line" and phosphonate "hook" fishing for hydrogen bond donors in Mycobacterium tuberculosis anthranilate phosphoribosyltransferase (AnPRT; trpD)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-03-26 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 95.038, 78.136, 102.643 |
| Unit cell angles | 90.00, 111.08, 90.00 |
Refinement procedure
| Resolution | 47.231 - 1.750 |
| R-factor | 0.2074 |
| Rwork | 0.206 |
| R-free | 0.23970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3QR9 chain A |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.899 |
| Data reduction software | XDS (November 3, 2014) |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.121 | 1.762 |
| Number of reflections | 68993 | |
| <I/σ(I)> | 13.3 | 1.2 |
| Completeness [%] | 97.8 | 93.7 |
| Redundancy | 7.8 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 0.2 M imidazole-malate, 11% PEG-4000 |
