4ISK
Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 273 |
| Detector technology | CCD |
| Collection date | 2011-11-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.115869 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 95.900, 85.500, 134.300 |
| Unit cell angles | 90.00, 109.40, 90.00 |
Refinement procedure
| Resolution | 29.812 - 1.752 |
| R-factor | 0.1846 |
| Rwork | 0.184 |
| R-free | 0.23260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.544 |
| Data reduction software | DENZO |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.7.2_869)) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 30.000 |
| High resolution limit [Å] | 1.750 |
| Rmerge | 0.070 |
| <I/σ(I)> | 8.79 |
| Completeness [%] | 99.8 |
| Redundancy | 2.98 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.9 | 298 | 20-21% PEG 8000, 0.1 M TRIS, 0.2 M MgCl2, 5 mM DDT, pH 7.9, VAPOR DIFFUSION, temperature 298.0K |
