6VS8
Mycobacterium tuberculosis dihydrofolate reductase in complex with ethyl 2-methyl thiazole-4-carboxylate(fragment 3)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| 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 | 60.278, 70.779, 72.108 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.942 - 1.829 |
| R-factor | 0.1724 |
| Rwork | 0.170 |
| R-free | 0.22120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1df7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.064 |
| 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] | 46.250 | 46.250 | 1.870 |
| High resolution limit [Å] | 1.828 | 8.960 | 1.830 |
| Rmerge | 0.119 | 0.043 | 1.161 |
| Rmeas | 0.125 | 0.045 | 1.231 |
| Rpim | 0.036 | 0.014 | 0.396 |
| Total number of observations | 2740 | 14099 | |
| Number of reflections | 27792 | 289 | 1571 |
| <I/σ(I)> | 19.1 | 56.1 | 2.2 |
| Completeness [%] | 99.4 | 99.3 | 92.3 |
| Redundancy | 11.8 | 9.5 | 9 |
| CC(1/2) | 0.999 | 0.999 | 0.654 |
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 |
