3BNZ
Crystal structure of Thymidylate Synthase ternary complex with dUMP and 8A inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-02-15 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.930 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 76.563, 76.563, 213.073 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.040 - 2.600 |
| R-factor | 0.21913 |
| Rwork | 0.214 |
| R-free | 0.32347 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1lca |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.169 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.468 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.169 | 0.418 |
| Number of reflections | 11978 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 100mM (NH4)H2PO4/(NH4)2HPO4, 5% v/v PEG 400, 20mM Tris-HCl buffer pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
