4KNE
Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in complex with cycloguanil
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 | 2010-11-28 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.006 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 33.000, 63.900, 78.300 |
| Unit cell angles | 90.00, 100.88, 90.00 |
Refinement procedure
| Resolution | 29.504 - 2.000 |
| R-factor | 0.2101 |
| Rwork | 0.207 |
| R-free | 0.27000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.342 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 76.892 | 29.504 | 2.110 |
| High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
| Rmerge | 0.128 | 0.338 | |
| Total number of observations | 2585 | 11639 | |
| Number of reflections | 20839 | ||
| <I/σ(I)> | 6.5 | 3.7 | 2.2 |
| Completeness [%] | 96.9 | 90.5 | 97.4 |
| Redundancy | 3.9 | 4.1 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 8% PEG 4000, pH 7.0, VAPOR DIFFUSION, SITTING DROP |
