3KFY
Dynamic switching and partial occupancies of a small molecule inhibitor complex of DHFR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-01 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 34.230, 44.890, 98.010 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.630 - 2.080 |
| R-factor | 0.1968 |
| Rwork | 0.194 |
| R-free | 0.24260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rx5 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| Data reduction software | d*TREK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.000 | 1.830 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.036 | 0.095 |
| Number of reflections | 12164 | |
| <I/σ(I)> | 3.8 | |
| Completeness [%] | 78.2 | 12.2 |
| Redundancy | 3.2 | 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 30 mg/mL DHFR, 20 mM imidazole at pH 8, 350 mM CaCl2, and 29% PEG-6000, with microseeding. Concentration to 30mg/ml in the presence of inhibitor., VAPOR DIFFUSION, HANGING DROP, temperature 298K |
