7CCA
Crystal structure of White Spot Syndrome Virus Thymidylate Synthase - ternary complex with Methotrexate and dUMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-10 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 92.385, 92.385, 234.720 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.360 - 2.750 |
| R-factor | 0.1869 |
| Rwork | 0.185 |
| R-free | 0.22780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7cc8 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.742 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.360 | 2.900 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.087 | 0.603 |
| Number of reflections | 24626 | 3858 |
| <I/σ(I)> | 12.7 | 2.4 |
| Completeness [%] | 95.4 | 98.3 |
| Redundancy | 4.6 | 4.6 |
| CC(1/2) | 0.997 | 0.711 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 1.1 M Ammonium tartrate dibasic |
