4G2O
Human Thymidylate Synthase M190K with bound Purpurogallin
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 | 2011-10-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 95.727, 95.727, 80.414 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.250 |
| R-factor | 0.2248 |
| Rwork | 0.224 |
| R-free | 0.24610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ehi |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASES |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.290 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.048 | |
| Number of reflections | 20622 | |
| <I/σ(I)> | 28.6 | |
| Completeness [%] | 87.2 | 47.8 |
| Redundancy | 5.9 | 2.5 |
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 |
