6VS9
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-(piperidin-1-ylmethyl)benzoic acid(fragment 11)
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 | 61.014, 70.581, 72.205 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.291 - 1.842 |
| R-factor | 0.1812 |
| Rwork | 0.180 |
| R-free | 0.20770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1df7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.115 |
| 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] | 46.600 | 46.600 | 1.880 |
| High resolution limit [Å] | 1.840 | 9.020 | 1.840 |
| Rmerge | 0.109 | 0.038 | 1.179 |
| Rmeas | 0.114 | 0.040 | 1.247 |
| Rpim | 0.032 | 0.012 | 0.394 |
| Total number of observations | 337371 | 2853 | 14672 |
| Number of reflections | 27501 | 287 | 1544 |
| <I/σ(I)> | 17.7 | 52.4 | 2.1 |
| Completeness [%] | 99.5 | 99.5 | 93.4 |
| Redundancy | 12.3 | 9.9 | 9.5 |
| CC(1/2) | 0.999 | 0.999 | 0.749 |
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 |
