6DRS
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 | 2015-02-23 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 77.720, 77.720, 120.630 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.960 - 1.997 |
| R-factor | 0.221 |
| Rwork | 0.219 |
| R-free | 0.25850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kya |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.660 |
| 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] | 67.307 | 44.919 | 2.110 |
| High resolution limit [Å] | 1.997 | 6.320 | 1.997 |
| Rmerge | 0.039 | 0.344 | |
| Rmeas | 0.110 | 0.045 | 0.384 |
| Rpim | 0.047 | 0.021 | 0.168 |
| Total number of observations | 152553 | ||
| Number of reflections | 29252 | 1019 | 4201 |
| <I/σ(I)> | 11.4 | 11 | 2.2 |
| Completeness [%] | 99.9 | 98.1 | 100 |
| Redundancy | 5.2 | 4.7 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 293 | 0.1 M MES monohydrate pH 6.0, 2.4 M Ammonium sulfate |
