1TRG
E. COLI THYMIDYLATE SYNTHASE IN SYMMETRIC COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP)
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 287 |
| Detector technology | IMAGE PLATE |
| Collection date | 1995-11-29 |
| Detector | RIGAKU RAXIS IIC |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 71.960, 71.960, 115.100 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 7.000 - 1.900 |
| R-factor | 0.18 |
| Rwork | 0.180 |
| R-free | 0.23000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | ONE MONOMER OF PDB ENTRY 1KCE |
| RMSD bond length | 0.007 |
| RMSD bond angle | 24.500 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | X-PLOR (3.854) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.980 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.097 | 0.275 |
| Number of reflections | 37807 | |
| <I/σ(I)> | 14.2 | 3.1 |
| Completeness [%] | 77.4 | 45 |
| Redundancy | 3.1 | 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 7.8 * | pH 8.0 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 4.2 (mg/ml) | |
| 2 | 1 | drop | phosphoribose | 0.38 (mM) | |
| 3 | 1 | drop | dithiothreitol | 3.8 (mM) | |
| 4 | 1 | drop | CB3717 | 1.0 (mM) | |
| 5 | 1 | drop | ammonium sulfate | 1.2 (M) | |
| 6 | 1 | drop | potassium phosphate | 20 (mM) | |
| 7 | 1 | reservoir | ammonium sulfate | 2.4 (M) | |
| 8 | 1 | reservoir | dithiothreitol | 1.0 (mM) |
