6VV8
Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB285
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 | 61.173, 71.492, 72.214 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.746 - 2.683 |
| R-factor | 0.204 |
| Rwork | 0.201 |
| R-free | 0.25810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1df7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.066 |
| Data reduction software | XDS |
| Data scaling software | SCALA (0.5.27) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.14) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.680 | 46.680 | 2.810 |
| High resolution limit [Å] | 2.680 | 8.900 | 2.680 |
| Rmerge | 0.245 | 0.091 | 1.093 |
| Rmeas | 0.256 | 0.095 | 1.142 |
| Rpim | 0.072 | 0.028 | 0.327 |
| Total number of observations | 115065 | 3335 | 14140 |
| Number of reflections | 9318 | 303 | 1183 |
| <I/σ(I)> | 10.8 | 21.2 | 2.8 |
| Completeness [%] | 99.8 | 99.7 | 98.8 |
| Redundancy | 12.3 | 11 | 12 |
| CC(1/2) | 0.993 | 0.997 | 0.797 |
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 |
