6VSG
Mycobacterium tuberculosis dihydrofolate reductase in complex with 4-(trifluoromethyl)benzene-1,2-diamine(fragment 17)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE W01B-MX2 |
| Synchrotron site | LNLS |
| Beamline | W01B-MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-03-23 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.48 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.912, 70.701, 72.135 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.539 - 2.304 |
| R-factor | 0.1717 |
| Rwork | 0.170 |
| R-free | 0.22230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1df7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.910 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.14) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.540 | 46.540 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.920 | 2.300 |
| Rmerge | 0.180 | 0.052 | 1.036 |
| Rmeas | 0.187 | 0.055 | 1.083 |
| Rpim | 0.053 | 0.017 | 0.311 |
| Total number of observations | 174536 | 3010 | 14704 |
| Number of reflections | 14223 | 296 | 1249 |
| <I/σ(I)> | 13.2 | 37.3 | 2.6 |
| Completeness [%] | 99.1 | 99.6 | 91.4 |
| Redundancy | 12.3 | 10.2 | 11.8 |
| CC(1/2) | 0.996 | 0.997 | 0.778 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 297 | 1.6 M ammonium sulfate, 100 mM MES (2-(N-morpholino) ethanesulfonic acid), pH 6.5, 10 mM CoCl2 |
