6ND3
wild-type choline TMA lyase in complex with betaine aldehyde
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-03-01 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 105.218, 234.700, 159.020 |
| Unit cell angles | 90.00, 109.04, 90.00 |
Refinement procedure
| Resolution | 49.730 - 2.364 |
| R-factor | 0.1867 |
| Rwork | 0.186 |
| R-free | 0.21570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5fau |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.544 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.390 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Number of reflections | 293583 | |
| <I/σ(I)> | 10.4 | 2.1 |
| Completeness [%] | 99.7 | 99.7 |
| Redundancy | 6.8 | |
| CC(1/2) | 0.790 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | 16-19% PEG 8000, 0.2-0.4 M LiCl, and 0.1 M Tris pH 8.0 |
