6KA2
Crystal structure of a Thebaine synthase from Papaver somniferum in complex with TBN
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL15A1 |
| Synchrotron site | NSRRC |
| Beamline | BL15A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-10-11 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 155.080, 43.460, 118.803 |
| Unit cell angles | 90.00, 129.40, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.350 |
| R-factor | 0.1985 |
| Rwork | 0.196 |
| R-free | 0.24250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4rej |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.682 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 25.000 | 25.000 | 2.370 |
| High resolution limit [Å] | 2.290 | 4.920 | 2.290 |
| Rmerge | 0.071 | 0.030 | 0.600 |
| Rmeas | 0.082 | 0.035 | 0.692 |
| Rpim | 0.040 | 0.017 | 0.341 |
| Total number of observations | 112428 | ||
| Number of reflections | 27891 | 2906 | 2738 |
| <I/σ(I)> | 12.6 | ||
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 4 | 3.8 | 4.1 |
| CC(1/2) | 0.999 | 0.842 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 2.4M ammonium sulfate, 0.1M Bis-Tris, 8.0% v/v Acetone |
