3K45
Alternate Binding Modes Observed for the E- and Z-isomers of 2,4-Diaminofuro[2,3d]pyrimidines as Ternary Complexes with NADPH and Mouse Dihydrofolate Reductase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 200 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-08-23 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.358, 61.094, 43.304 |
| Unit cell angles | 90.00, 117.13, 90.00 |
Refinement procedure
| Resolution | 17.820 - 1.600 |
| R-factor | 0.198 |
| Rwork | 0.196 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fzj |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.843 |
| Data reduction software | d*TREK |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 17.820 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.074 | 0.390 |
| Number of reflections | 24297 | |
| <I/σ(I)> | 8.2 | 3.3 |
| Completeness [%] | 98.5 | 95.3 |
| Redundancy | 2.4 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.3 | 200 MM TRIS, PH 8.3, 85 MM NA CACODYLATE, 25% PEG 4K, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K |
