4O1X
Crystal structure of human thymidylate synthase double mutant C195S-Y202C
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-11 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.8726 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 94.930, 95.520, 131.590 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.490 - 2.320 |
| R-factor | 0.20846 |
| Rwork | 0.206 |
| R-free | 0.26043 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.532 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.650 | 2.450 |
| High resolution limit [Å] | 2.320 | 2.320 |
| Rmerge | 0.085 | 0.366 |
| Number of reflections | 51794 | |
| <I/σ(I)> | 10.4 | 4 |
| Completeness [%] | 99.0 | 99 |
| Redundancy | 4.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 300 | 25% saturated Ammonium Sulfate, 20mM BME, 0.1M TRIS pH8.3, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
