1BQ1
E. COLI THYMIDYLATE SYNTHASE MUTANT N177A IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP)
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | RIGAKU R-AXIS II |
| Temperature [K] | 287 |
| Detector technology | IMAGE PLATE |
| Collection date | 1995-01-09 |
| Detector | RIGAKU RAXIS II |
| Spacegroup name | P 63 |
| Unit cell lengths | 127.221, 127.221, 68.178 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 7.000 - 2.500 |
| R-factor | 0.152 |
| Rwork | 0.152 |
| R-free | 0.24000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 24.600 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.088 | 0.393 |
| Total number of observations | 160471 * | |
| Number of reflections | 23346 | |
| <I/σ(I)> | 8.4 | 2.5 |
| Completeness [%] | 87.7 | 73.8 |
| Redundancy | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 7 | pH 7 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | 20 (mM) | ||
| 2 | 1 | drop | TS | 30 (mg/ml) | |
| 3 | 1 | drop | dUMP | 15 (mM) | |
| 4 | 1 | drop | CB3717 | 10 (mM) | |
| 5 | 1 | drop | 100 (mM) | ||
| 6 | 1 | drop | dithiothreitol | 100 (mM) | |
| 7 | 1 | drop | ammonium sulfate | 2.2-2.26 (M) | |
| 8 | 1 | reservoir | ammonium sulphate | 2.5 (M) | |
| 9 | 1 | reservoir | KPO4 | 20 (mM) |
