6DTC
Dihydrofolate Reductase (DHFR) of Aspergillus flavus in complex with a small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2015-02-19 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 77.680, 77.680, 120.921 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.010 - 2.000 |
| R-factor | 0.2162 |
| Rwork | 0.213 |
| R-free | 0.26780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kya |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.766 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.21) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 67.273 | 44.968 | 2.110 |
| High resolution limit [Å] | 1.997 | 6.320 | 2.000 |
| Rmerge | 0.041 | 0.293 | |
| Rmeas | 0.084 | 0.052 | 0.366 |
| Rpim | 0.049 | 0.032 | 0.215 |
| Total number of observations | 80687 | ||
| Number of reflections | 29063 | 995 | 4125 |
| <I/σ(I)> | 8 | 8.1 | 1.8 |
| Completeness [%] | 99.4 | 96.6 | 98.4 |
| Redundancy | 2.8 | 2.6 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 293 | 0.1 M MES monohydrate pH 6.0, 2.4M Ammonium sulfate |
