6VSE
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-(phenoxymethyl)benzoic acid(fragment 14)
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 | 61.443, 71.106, 72.110 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.157 - 1.758 |
| R-factor | 0.2027 |
| Rwork | 0.200 |
| R-free | 0.24990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1df7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.096 |
| 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] | 46.770 | 46.770 | 1.790 |
| High resolution limit [Å] | 1.758 | 8.970 | 1.760 |
| Rmerge | 0.105 | 0.084 | 1.044 |
| Rmeas | 0.109 | 0.089 | 1.105 |
| Rpim | 0.031 | 0.030 | 0.351 |
| Total number of observations | 2069 | 15437 | |
| Number of reflections | 31980 | 288 | 1653 |
| <I/σ(I)> | 16.1 | 20.3 | 2.2 |
| Completeness [%] | 99.5 | 97.8 | 91.9 |
| Redundancy | 12.2 | 7.2 | 9.3 |
| CC(1/2) | 0.998 | 0.995 | 0.736 |
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 |
