3WWJ
Crystal structure of an engineered sitagliptin-producing transaminase, ATA-117-Rd11
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-12-06 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.010, 133.540, 195.540 |
| Unit cell angles | 90.00, 100.41, 90.00 |
Refinement procedure
| Resolution | 19.960 - 2.200 |
| R-factor | 0.17017 |
| Rwork | 0.168 |
| R-free | 0.21267 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.252 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.400 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 224341 | |
| Completeness [%] | 95.1 | 98.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 293 | 0.2M magnesium chloride, 0.1M Tris-HCl, 18% PEG 3350, pH 8.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
