4O5T
Crystal structure of Diels-Alderase CE20 in complex with a product analog
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-05-12 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 88.650, 128.940, 106.530 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.080 - 2.900 |
| R-factor | 0.23077 |
| Rwork | 0.228 |
| R-free | 0.28758 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4o5s |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.428 |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.080 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.112 | 0.729 |
| Number of reflections | 13664 | |
| <I/σ(I)> | 6.51 | 1.03 |
| Completeness [%] | 98.3 | 97.8 |
| Redundancy | 3.91 | 3.82 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | protein solution (15.5 mg/mL, in 20 mM HEPES, pH 8.0, 150 mM NaCl), containing 20 mM product analog, was mixed with reservoir solution containing 20.0% w/v PEG 3350 and 0.2 M magnesium chloride , VAPOR DIFFUSION, SITTING DROP, temperature 293.0K |
