4FZB
Structure of thymidylate synthase ThyX complexed to a new inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 1 |
| Unit cell lengths | 69.975, 120.585, 128.249 |
| Unit cell angles | 111.65, 91.13, 90.18 |
Refinement procedure
| Resolution | 34.210 - 2.590 |
| R-factor | 0.2132 |
| Rwork | 0.211 |
| R-free | 0.26130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cfa |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.190 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.000 | 2.750 |
| High resolution limit [Å] | 2.590 | 2.590 |
| Number of reflections | 111996 | |
| <I/σ(I)> | 10.7 | 1.8 |
| Completeness [%] | 92.6 | 93.4 |
| Redundancy | 2.25 | 2.25 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 10% PEG 5000 MME, 12% isopropanol, 12% DMSO, 100 mM MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
