6VSD
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-((thiophen-2-ylthio)methyl)benzoic acid (fragment 13)
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 | 61.745, 71.171, 71.798 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.639 - 1.693 |
| R-factor | 0.1745 |
| Rwork | 0.171 |
| R-free | 0.20960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1df7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.015 |
| 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] | 46.810 | 46.810 | 1.720 |
| High resolution limit [Å] | 1.690 | 8.960 | 1.690 |
| Rmerge | 0.073 | 0.047 | 0.957 |
| Rmeas | 0.076 | 0.050 | 1.028 |
| Rpim | 0.022 | 0.015 | 0.366 |
| Total number of observations | 409192 | 3043 | 12140 |
| Number of reflections | 35767 | 294 | 1650 |
| <I/σ(I)> | 21 | 45.1 | 1.8 |
| Completeness [%] | 99.4 | 99.6 | 88.3 |
| Redundancy | 11.4 | 10.4 | 7.4 |
| CC(1/2) | 0.999 | 0.999 | 0.690 |
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 |
