5AGR
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.330, 61.850, 77.080 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.540 - 1.300 |
| R-factor | 0.17059 |
| Rwork | 0.169 |
| R-free | 0.19657 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ajg |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.511 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.500 | 1.330 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.050 | 0.980 |
| Number of reflections | 48494 | |
| <I/σ(I)> | 14.4 | 1.9 |
| Completeness [%] | 96.8 | 98.9 |
| Redundancy | 4.3 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | 0.1 M BIS-TRIS PH 5.5, 17% W/V PEG 10000, 0.2 M AMMONIUM ACETATE |
