2KCE
BINDING OF THE ANTICANCER DRUG ZD1694 TO E. COLI THYMIDYLATE SYNTHASE: ASSESSING SPECIFICITY AND AFFINITY
Experimental procedure
| Source type | ROTATING ANODE |
| Temperature [K] | 300 |
| Detector technology | AREA DETECTOR |
| Collection date | 1994-01 |
| Detector | SIEMENS-NICOLET X100 |
| Spacegroup name | P 63 |
| Unit cell lengths | 126.800, 126.800, 67.560 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 7.000 - 2.200 |
| R-factor | 0.171 * |
| RMSD bond length | 0.014 |
| RMSD bond angle | 22.500 * |
| Data reduction software | SIEMENS |
| Data scaling software | SIEMENS |
| Phasing software | X-PLOR (3.1) |
| Refinement software | X-PLOR (3.1) |
Data quality characteristics
| Overall | Outer shell | |
| High resolution limit [Å] | 2.200 | 2.200 * |
| Rmerge | 0.101 | 0.351 * |
| Total number of observations | 249261 * | |
| Number of reflections | 30531 * | 2109 * |
| Completeness [%] | 99.0 | 99 * |
| Redundancy | 8.2 | 5.2 * |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 8 | 23 * | pH 8.0 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | 20 (mM) | ||
| 10 | 1 | reservoir | 20 (mM) | ||
| 2 | 1 | drop | TS | 1.5 (mg/ml) | |
| 3 | 1 | drop | ZD1694 | 1.9 (mM) | |
| 4 | 1 | drop | dUMP | 5.8 (mM) | |
| 5 | 1 | drop | 3.8 (mM) | ||
| 6 | 1 | drop | DTT | 3.8 (mM) | |
| 7 | 1 | drop | EDTA | 0.05 (mM) | |
| 8 | 1 | drop | ammonium sulphate | 1.25 (M) | |
| 9 | 1 | reservoir | ammonium sulfate | 2.5 (M) |
