3NZ9
Structural Analysis of Pneumocystis carinii and Human DHFR Complexes with NADPH and a Series of Five Potent 5-(omega-Carboxy(alkyloxy)Pyrido[2,3-d]pyrimidine Derivatives
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2006-06-06 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.975 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.952, 42.673, 60.099 |
| Unit cell angles | 90.00, 94.80, 90.00 |
Refinement procedure
| Resolution | 24.510 - 1.800 |
| R-factor | 0.20548 |
| Rwork | 0.202 |
| R-free | 0.27184 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cd2 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.336 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.028 | 0.330 |
| Number of reflections | 22779 | |
| <I/σ(I)> | 5 | 13.1 |
| Completeness [%] | 96.6 | 90.3 |
| Redundancy | 3.6 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 273 | 33-336% PEG 2K, 46-52 mM MES pH 6 100 mM KCl, VAPOR DIFFUSION, HANGING DROP, temperature 273K |
