1F4F
CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH SP-722
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1999-12-17 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 63 |
| Unit cell lengths | 126.140, 126.140, 66.812 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 2.000 |
| R-factor | 0.194 * |
| Rwork | 0.194 |
| R-free | 0.25100 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.027 |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.085 | 0.319 |
| Total number of observations | 143599 * | |
| Number of reflections | 40497 | |
| <I/σ(I)> | 13.9 | 4 |
| Completeness [%] | 99.4 | 96.9 |
| Redundancy | 3.5 | 3.25 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 7 | 293 | Perry, K.M., (1990) Proteins: Struct.,Funct., Genet., 8, 315. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | thymidylate synthases | 2.5 (mg/ml) | |
| 2 | 1 | drop | EDTA | 0.2 (mM) | |
| 3 | 1 | drop | dithiothreitol | 1 (mM) | |
| 4 | 1 | drop | potassium phosphate | 20 (mM) | |
| 5 | 1 | drop | ammonium sulfate | 1.15 (mM) | |
| 6 | 1 | reservoir | ammonium sulfate | 2.3 (M) | |
| 7 | 1 | reservoir | EDTA | 0.2 (mM) | |
| 8 | 1 | reservoir | dithiothreitol | 1 (mM) | |
| 9 | 1 | reservoir | potassium phisphate | 20 (mM) |
