4O5S
Crystal structure of Diels-Alderase CE11
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-09-02 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 |
| Unit cell lengths | 43.040, 46.150, 76.910 |
| Unit cell angles | 84.12, 83.01, 66.18 |
Refinement procedure
| Resolution | 42.150 - 1.800 |
| R-factor | 0.1872 |
| Rwork | 0.185 |
| R-free | 0.23266 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e1a |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.710 |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.200 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.049 | 0.237 |
| Number of reflections | 47771 | |
| <I/σ(I)> | 14 | 3.94 |
| Completeness [%] | 96.0 | 92.3 |
| Redundancy | 3.5 | 3.48 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | protein solution (11.7 mg/mL, in 25 mM HEPES, pH 7.5, 150 mM NaCl) was mixed with reservoir solution containing 24.0% w/v PEG 3350 and 0.2 M ammonium nitrate, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
