3NXV
Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 200 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-12-06 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54198 |
| Spacegroup name | H 3 |
| Unit cell lengths | 83.998, 83.998, 78.273 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 26.090 - 1.900 |
| R-factor | 0.19536 |
| Rwork | 0.193 |
| R-free | 0.24560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 17u0 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.354 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.100 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.055 | 0.160 |
| Number of reflections | 15367 | |
| <I/σ(I)> | 14.4 | 6 |
| Completeness [%] | 99.8 | 98.6 |
| Redundancy | 3.5 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 298 | 100 mM K2PO4, 60% saturated ammonium sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
