2CYE
Crystal structure of Thioesterase complexed with coenzyme A and Zn from Thermus thermophilus HB8
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-05-18 |
| Detector | RIGAKU JUPITER 210 |
| Wavelength(s) | 0.962, 0.97919, 0.97949 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 89.530, 55.817, 110.147 |
| Unit cell angles | 90.00, 102.42, 90.00 |
Refinement procedure
| Resolution | 47.050 - 1.900 |
| R-factor | 0.208 |
| Rwork | 0.208 |
| R-free | 0.24200 |
| Structure solution method | MAD |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.500 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | SOLVE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 41903 | |
| <I/σ(I)> | 13.3748 | 4.1454 |
| Completeness [%] | 99.4 | 98.6 |
| Redundancy | 3.9423 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 0.1M Acetate, 0.8M ammonium sulphate, 3% PEG400, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
