5GSN
Tmm in complex with methimazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.849, 207.578, 72.517 |
| Unit cell angles | 90.00, 90.31, 90.00 |
Refinement procedure
| Resolution | 46.737 - 2.203 |
| R-factor | 0.2066 |
| Rwork | 0.203 |
| R-free | 0.27350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ipy |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.163 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.200 | |
| Number of reflections | 84044 | |
| <I/σ(I)> | 10.5 | 2.7 |
| Completeness [%] | 93.2 | 92.1 |
| Redundancy | 3.1 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M sodium acetate, 0.1 M Bis-Tris propane (pH 6.5) and 20% (w/v) PEG 3350 |
