6VSF
Mycobacterium tuberculosis dihydrofolate reductase in complex with 4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-4-oxobutanoic acid(fragment 16)
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 | 61.556, 70.904, 71.940 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.771 - 2.012 |
| R-factor | 0.1653 |
| Rwork | 0.163 |
| R-free | 0.21080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1df7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.169 |
| 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] | 46.771 | 46.770 | 2.060 |
| High resolution limit [Å] | 2.010 | 9.000 | 2.010 |
| Rmerge | 0.238 | 0.065 | 1.596 |
| Rmeas | 0.249 | 0.068 | 1.672 |
| Rpim | 0.070 | 0.021 | 0.486 |
| Total number of observations | 2952 | 17499 | |
| Number of reflections | 21402 | 294 | 1518 |
| <I/σ(I)> | 11.1 | 28.4 | 2.1 |
| Completeness [%] | 99.4 | 99.7 | 96.9 |
| Redundancy | 12.2 | 10 | 11.5 |
| CC(1/2) | 0.995 | 0.999 | 0.734 |
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 |
