5BO2
Bianthranilate-like inhibitor with 4-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 | 2015-03-27 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 94.467, 78.039, 102.945 |
| Unit cell angles | 90.00, 111.00, 90.00 |
Refinement procedure
| Resolution | 46.963 - 2.000 |
| R-factor | 0.1937 |
| Rwork | 0.192 |
| R-free | 0.23210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3QR9 chain A |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.774 |
| 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] | 47.000 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.121 | 0.856 |
| Number of reflections | 47170 | |
| <I/σ(I)> | 8.5 | 1.5 |
| Completeness [%] | 99.8 | 97.7 |
| Redundancy | 3.4 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 0.2 M imidazole-malate, 9% PEG-4000 |
