6VS5
Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (fragment 1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-03-23 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.458680 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.477, 70.453, 71.876 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.227 - 1.758 |
| R-factor | 0.2029 |
| Rwork | 0.200 |
| R-free | 0.25560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1df7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.124 |
| Data reduction software | SADABS |
| 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] | 46.720 | 46.720 | 1.790 |
| High resolution limit [Å] | 1.700 | 8.960 | 1.760 |
| Rmerge | 0.088 | 0.047 | 0.951 |
| Rmeas | 0.092 | 0.050 | 1.012 |
| Rpim | 0.026 | 0.015 | 0.337 |
| Total number of observations | 2929 | 14220 | |
| Number of reflections | 31632 | 294 | 1652 |
| <I/σ(I)> | 19 | 49.9 | 2.2 |
| Completeness [%] | 99.6 | 99.6 | 93.8 |
| Redundancy | 11.8 | 10 | 8.6 |
| CC(1/2) | 0.999 | 0.998 | 0.716 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.6 M ammonium sulfate, 100 mM MES (2-(N-morpholino) ethanesulfonic acid), pH 6.5, 10 mM CoCl2 |
