3D80
Structural Analysis of a Holo Enzyme Complex of Mouse Dihydrofolate Reductase with NADPH and a Ternary Complex wtih the Potent and Selective Inhibitor 2,4-Diamino-6-(2'-hydroxydibenz[b,f]azepin-5-yl)methylpteridine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2006-11-11 |
| Detector | MAR CCD 130 mm |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.482, 61.300, 43.589 |
| Unit cell angles | 90.00, 117.23, 90.00 |
Refinement procedure
| Resolution | 31.610 - 1.400 |
| R-factor | 0.20072 |
| Rwork | 0.199 |
| R-free | 0.23573 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fzj |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.682 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.610 | 1.450 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.083 | 0.300 |
| Number of reflections | 35455 | |
| <I/σ(I)> | 5.3 | 31.5 |
| Completeness [%] | 98.3 | 15.2 |
| Redundancy | 3.7 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 0.15 M Tris, pH 8.3, 75 mM Na cacodylate, pH 6.5, 21% PEG 4K, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
