3NZD
Structural Analysis of Pneumocystis carinii and Human DHFR Complexes with NADPH and a Series of Five 5-(omega-carboxy(alkyloxy(pyrido[2,3-d]pyrimidine Derivatives
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2008-01-01 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.975 |
| Spacegroup name | H 3 |
| Unit cell lengths | 84.622, 84.622, 77.597 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 53.300 - 1.800 |
| R-factor | 0.16674 |
| Rwork | 0.163 |
| R-free | 0.23163 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u72 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.231 |
| 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] | 53.300 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.062 | 0.342 |
| Number of reflections | 18315 | |
| <I/σ(I)> | 15 | 3.3 |
| Completeness [%] | 95.3 | 74.2 |
| Redundancy | 3.7 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 287 | 100 mM KPO4, 30% saturated ammonium sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K |
