4G6W
Human Thymidylate Synthase M190K with bound 4-Bromobenzene-1,2,3-triol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-03-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 95.846, 95.846, 80.525 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.300 |
| R-factor | 0.2236 |
| Rwork | 0.222 |
| R-free | 0.26350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ehi |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASES |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.057 | 0.422 |
| Number of reflections | 19433 | |
| <I/σ(I)> | 15.2 | |
| Completeness [%] | 94.3 | 94.1 |
| Redundancy | 6.4 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 278 | 100 mM Tris pH 7.5-8.5, 20 mM BME, 25-42% Ammonium Sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 278K |
