1TDU
E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE (DURD)
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 1996-11 |
| Detector | RIGAKU |
| Spacegroup name | P 63 |
| Unit cell lengths | 127.299, 127.299, 67.983 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 8.000 - 2.100 |
| R-factor | 0.185 |
| Rwork | 0.185 |
| R-free | 0.24600 |
| Structure solution method | DIFFERENCE FOURIER |
| Starting model (for MR) | 1zpr |
| RMSD bond length | 0.012 |
| RMSD bond angle | 25.500 * |
| 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 | 2.160 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.064 | 0.278 |
| Total number of observations | 148364 * | |
| Number of reflections | 36809 | |
| <I/σ(I)> | 15.9 | 3.6 |
| Completeness [%] | 95.2 | 90.2 |
| Redundancy | 4.8 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | CRYSTALLIZATION WAS CONDUCTED IN HANGING DROPS CONTAINING 4.2 MG/ML E. COLI TS, 0.38 MM DURD, 3.8 MM DTT, 1.0 MM CB3717 AND 1.2 M (NH4)2SO4, PH 7.8 (20 MM KPO4) OVER A WELL SOLUTION CONTAINING 2.4 M (NH4)2SO4 AND 1.0 MM DTT., vapor diffusion - hanging drop |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 4.2 (mg/ml) | |
| 2 | 1 | drop | dUrd | 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) |
