3NZB
Structural Analysis of Pneumocystis carinii and Human DHFR Complexes with NADPH and a Series of Potent 5-(omega-carboxyl(alkyloxy)pyrido[2,-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 | 36.860, 42.709, 60.585 |
| Unit cell angles | 90.00, 94.62, 90.00 |
Refinement procedure
| Resolution | 24.660 - 1.450 |
| R-factor | 0.24384 |
| Rwork | 0.241 |
| R-free | 0.29540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cd2 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.417 |
| 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] | 50.000 | 1.370 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.056 | 0.645 |
| Number of reflections | 40688 | |
| <I/σ(I)> | 12.8 | 1.7 |
| Completeness [%] | 96.0 | 97.7 |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 273 | 33-36% PEG 2K, 46-52 mM MES, 100 mM KCl, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 273K |
