3OB7
Human Thymidylate Synthase R163K with Cys 195 covalently modified by Glutathione
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 | 2007-12-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.92 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 201.798, 123.106, 99.928 |
| Unit cell angles | 90.00, 115.75, 90.00 |
Refinement procedure
| Resolution | 45.460 - 2.750 |
| Rwork | 0.234 |
| R-free | 0.29260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3h9k |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.558 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.460 | 50.000 | 2.740 |
| High resolution limit [Å] | 2.650 | 5.710 | 2.650 |
| Rmerge | 0.074 | 0.046 | 0.368 |
| Number of reflections | 49621 | ||
| <I/σ(I)> | 15 | ||
| Completeness [%] | 78.4 | 96 | 27.3 |
| Redundancy | 2.7 | 2.7 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 278 | 100mM Tris pH9.0,20mM BME, 3mM KH2PO4, 10-20% PEG 4000, vapor diffusion, hanging drop, temperature 278K |
