1AIQ
CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE R126E MUTANT
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR571 |
| Temperature [K] | 295 |
| Detector technology | DIFFRACTOMETER |
| Collection date | 1995-12 |
| Detector | ENRAF-NONIUS FAST |
| Spacegroup name | P 63 |
| Unit cell lengths | 126.610, 126.610, 67.300 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.200 |
| Rwork | 0.163 |
| Structure solution method | MOLECULAR |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.009 |
| Data reduction software | PROCOR |
| Data scaling software | FBSCALE |
| Phasing software | AMoRE |
| Refinement software | TNT (5E) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.500 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.052 * | 0.220 * |
| Total number of observations | 121313 * | |
| Number of reflections | 33337 | |
| <I/σ(I)> | 2.2 | |
| Completeness [%] | 92.0 | 75 |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 8 | drop contained 1:1 mixture of protein and precipitant * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | R126E TS | 10 (mg/ml) | |
| 2 | 1 | drop | dUMP | 3 (mM) | |
| 3 | 1 | drop | CB3717 | 3 (mM) | |
| 4 | 1 | drop | potassium phosphate | 20 (mM) | |
| 5 | 1 | reservoir | ammonium sulfate | 2.5 (M) | precipitant |
| 6 | 1 | reservoir | potassium phosphate | 20 (mM) | precipitant |
| 7 | 1 | reservoir | dithiothreitol | 4 (mM) | precipitant |
