4EIN
Crystal structure of mouse thymidylate synthase in binary complex with a substrate analogue and strong inhibitor, N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Wavelength(s) | 0.918 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 160.023, 87.956, 68.668 |
| Unit cell angles | 90.00, 96.44, 90.00 |
Refinement procedure
| Resolution | 20.060 - 1.750 |
| R-factor | 0.20846 |
| Rwork | 0.206 |
| R-free | 0.25524 |
| Structure solution method | 3IHI structure was refined relative to collected diffraction data |
| Starting model (for MR) | 3ihi |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.973 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.060 | 20.000 | 1.780 |
| High resolution limit [Å] | 1.750 | 4.730 | 1.750 |
| Rmerge | 0.065 | 0.036 | 0.352 |
| Number of reflections | 90892 | ||
| <I/σ(I)> | 10.1 | ||
| Completeness [%] | 96.4 | 92.4 | 97.6 |
| Redundancy | 2.2 | 2.3 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 278 | MES, PEG 8K, MgAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 278K |
