4KM2
Crystal structure of Dihydrofolate reductase from Mycobacterium tuberculosis in an open conformation in complex with trimethoprim
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-08 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 64.160, 65.280, 79.750 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.990 - 1.400 |
| R-factor | 0.1437 |
| Rwork | 0.141 |
| R-free | 0.20080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.432 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.515 | 21.992 | 1.480 |
| High resolution limit [Å] | 1.400 | 4.430 | 1.400 |
| Rmerge | 0.037 | 0.771 | |
| Total number of observations | 19160 | 82655 | |
| Number of reflections | 65906 | ||
| <I/σ(I)> | 13.5 | 15 | 1 |
| Completeness [%] | 99.0 | 99.1 | 98 |
| Redundancy | 8.9 | 8.4 | 8.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 0.05M KCl, 0.01M MgCl2, 15% PEG 6000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
