6VS6
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid (fragment 2)
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) | 1.4 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.160, 70.579, 71.427 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.456 - 1.853 |
| R-factor | 0.1846 |
| Rwork | 0.181 |
| R-free | 0.22250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1df7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.047 |
| 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] | 46.460 | 46.460 | 1.890 |
| High resolution limit [Å] | 1.850 | 9.070 | 1.850 |
| Rmerge | 0.137 | 0.069 | 0.707 |
| Rmeas | 0.144 | 0.073 | 0.758 |
| Rpim | 0.044 | 0.024 | 0.265 |
| Total number of observations | 266847 | 2367 | 9787 |
| Number of reflections | 26688 | 279 | 1328 |
| <I/σ(I)> | 12.5 | 23.1 | 2.4 |
| Completeness [%] | 98.9 | 99.5 | 81.9 |
| Redundancy | 10 | 8.5 | 7.4 |
| CC(1/2) | 0.996 | 0.994 | 0.802 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.6 M ammonium sulfate, 100 mM MES (2-(N-morpholino) ethanesulfonic acid), pH 6.5, 10 mM CoCl2 |
