6RT8
Structure of catharanthine synthase - an alpha-beta hydrolase from Catharanthus roseus with a cleaviminium intermediate bound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-14 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.540, 121.030, 157.980 |
| Unit cell angles | 90.00, 99.02, 90.00 |
Refinement procedure
| Resolution | 52.010 - 2.190 |
| R-factor | 0.1959 |
| Rwork | 0.194 |
| R-free | 0.23420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6rs4 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.522 |
| Data reduction software | XDS (20161101) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 52.010 | 52.010 | 2.230 |
| High resolution limit [Å] | 2.190 | 12.000 | 2.190 |
| Rmerge | 0.093 | 0.022 | 1.129 |
| Rmeas | 0.100 | 0.024 | 1.219 |
| Rpim | 0.038 | 0.009 | 0.457 |
| Total number of observations | 6260 | 52594 | |
| Number of reflections | 152727 | 945 | 7478 |
| <I/σ(I)> | 14.1 | 71.1 | 2 |
| Completeness [%] | 98.3 | 95.8 | 97.7 |
| Redundancy | 7 | 6.6 | 7 |
| CC(1/2) | 0.999 | 0.999 | 0.559 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | NULL |
