1HVY
Human thymidylate synthase complexed with dUMP and Raltitrexed, an antifolate drug, is in the closed conformation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 1998-06-15 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 68.849, 70.495, 74.533 |
| Unit cell angles | 70.23, 83.29, 73.28 |
Refinement procedure
| Resolution | 20.090 - 1.900 |
| R-factor | 0.201 |
| Rwork | 0.201 |
| R-free | 0.24400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.400 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 6.000 | 1.960 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.072 | 0.340 |
| Total number of observations | 229821 * | |
| Number of reflections | 89364 | |
| <I/σ(I)> | 11.8 | |
| Completeness [%] | 95.0 | 87 |
| Redundancy | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 298 | PEG 4000, EDTA, Tris buffer, Ammonium Sulfate , pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 2.65 (mg/ml) | |
| 10 | 1 | reservoir | 2-mercaptoethanol | 20 (mM) | |
| 11 | 1 | reservoir | Tris-HCl | 100 (mM) | pH7.6 |
| 2 | 1 | drop | EDTA | 0.5 (mM) | |
| 3 | 1 | drop | 2-mercaptoethanol | 15 (mM) | |
| 4 | 1 | drop | Tris-base | 100 (mM) | pH8.8 |
| 5 | 1 | drop | PEG4000 | 20 (%) | |
| 6 | 1 | drop | ammonium sulfate | 1 (%sat) | |
| 7 | 1 | drop | Tris-HCl | 50 (mM) | |
| 8 | 1 | reservoir | PEG4000 | 40 (%) | |
| 9 | 1 | reservoir | ammonium sulfate | 2 (%sat) |
