6NNI
Structure of closed state of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and pyrimethamine
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 | 2018-04-25 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.458590 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.505, 71.372, 72.373 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.153 - 1.561 |
| R-factor | 0.1788 |
| Rwork | 0.177 |
| R-free | 0.20980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.181 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.14_3260)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.420 | 46.420 | 1.590 |
| High resolution limit [Å] | 1.560 | 8.550 | 1.560 |
| Rmerge | 0.077 | 0.032 | 1.078 |
| Rmeas | 0.080 | 0.034 | 1.144 |
| Rpim | 0.023 | 0.010 | 0.372 |
| Total number of observations | 556827 | ||
| Number of reflections | 45182 | 334 | 2119 |
| <I/σ(I)> | 23.7 | ||
| Completeness [%] | 99.8 | 99.4 | 95.8 |
| Redundancy | 12.3 | 10.9 | 8.8 |
| CC(1/2) | 1.000 | 0.999 | 0.777 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 1.8M Ammonium sulphate, 10 mM CoCl2, 100 mM MES |
