3K47
Alternate Binding Modes Observed for the E- and Z-Isomers of 2,4-Diaminofuro[2,3-d]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 | 2005-05-24 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.432, 61.012, 43.217 |
| Unit cell angles | 90.00, 117.79, 90.00 |
Refinement procedure
| Resolution | 21.570 - 2.050 |
| R-factor | 0.191 |
| Rwork | 0.187 |
| R-free | 0.26900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fzj |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.632 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.850 | 2.100 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.063 | 0.320 |
| Number of reflections | 10815 | |
| <I/σ(I)> | 14.6 | 2.6 |
| Completeness [%] | 94.8 | 92.8 |
| Redundancy | 2.8 | 2.8 |
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 |
