3NZ6
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 | 37.113, 42.768, 60.756 |
| Unit cell angles | 90.00, 94.39, 90.00 |
Refinement procedure
| Resolution | 32.700 - 2.000 |
| R-factor | 0.21177 |
| Rwork | 0.208 |
| R-free | 0.28661 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cd2 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.118 |
| 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] | 32.700 | 1.860 |
| High resolution limit [Å] | 2.000 | 1.000 |
| Rmerge | 0.061 | 0.580 |
| Number of reflections | 17172 | |
| <I/σ(I)> | 14.4 | 0.49 |
| Completeness [%] | 96.3 | 98.8 |
| Redundancy | 3.7 | 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 273 | 33-36% PEG 2K, 46-52 mM MES pH 6 100 mM KCL, VAPOR DIFFUSION, HANGING DROP, temperature 273K |
