4KM0
Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in complex with pyrimethamine
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 1 21 1 |
| Unit cell lengths | 32.320, 63.450, 78.120 |
| Unit cell angles | 90.00, 100.80, 90.00 |
Refinement procedure
| Resolution | 17.980 - 1.300 |
| R-factor | 0.1553 |
| Rwork | 0.152 |
| R-free | 0.21020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.330 |
| 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] | 76.736 | 17.978 | 1.370 |
| High resolution limit [Å] | 1.300 | 4.110 | 1.300 |
| Rmerge | 0.039 | 0.413 | |
| Total number of observations | 10884 | 45242 | |
| Number of reflections | 75734 | ||
| <I/σ(I)> | 11.5 | 13.5 | 1.8 |
| Completeness [%] | 99.4 | 98 | 98.4 |
| Redundancy | 4.4 | 4.5 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 8% PEG 4000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
