6RS4
Structure of tabersonine synthase - an alpha-beta hydrolase from Catharanthus roseus
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 | 2016-07-17 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.485, 108.962, 63.235 |
| Unit cell angles | 90.00, 108.54, 90.00 |
Refinement procedure
| Resolution | 59.950 - 1.300 |
| R-factor | 0.1342 |
| Rwork | 0.133 |
| R-free | 0.16160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2o7r |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.636 |
| Data reduction software | XDS (20160517) |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER (2.6.1) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 59.950 | 59.950 | 1.320 |
| High resolution limit [Å] | 1.300 | 7.120 | 1.300 |
| Rmerge | 0.111 | 0.050 | 1.680 |
| Rmeas | 0.120 | 0.055 | 1.826 |
| Rpim | 0.046 | 0.022 | 0.708 |
| Total number of observations | 7097 | 56950 | |
| Number of reflections | 177427 | 1120 | 8774 |
| <I/σ(I)> | 10.8 | 38.6 | 1.3 |
| Completeness [%] | 100.0 | 99.8 | 99.9 |
| Redundancy | 6.7 | 6.3 | 6.5 |
| CC(1/2) | 0.998 | 0.996 | 0.515 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | NULL |
