2W3X
Crystal structure of a bifunctional hotdog fold thioesterase in enediyne biosynthesis, CalE7
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-04-08 |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 101.950, 73.320, 124.410 |
| Unit cell angles | 90.00, 98.69, 90.00 |
Refinement procedure
| Resolution | 29.680 - 1.750 |
| R-factor | 0.196 |
| Rwork | 0.196 |
| R-free | 0.23500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2egi |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.400 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MrBUMP |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.810 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.080 | 0.660 |
| Number of reflections | 90879 | |
| <I/σ(I)> | 24.2 | 1.2 |
| Completeness [%] | 99.3 | 99.6 |
| Redundancy | 3.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 0.1 NA HEPES PH7.0, 28% JEFFAMINE-M600 |
