5TPG
Optimization of spirocyclic proline tryptophanhydroxylase-1 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 190 |
| Detector technology | CCD |
| Collection date | 2014-01-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.198, 58.161, 51.567 |
| Unit cell angles | 90.00, 93.72, 90.00 |
Refinement procedure
| Resolution | 33.670 - 1.500 |
| R-factor | 0.18819 |
| Rwork | 0.187 |
| R-free | 0.21538 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.562 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.5.2) |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 3.230 | 1.500 |
| Rmerge | 0.066 | 0.050 | 0.447 |
| Total number of observations | 162965 | ||
| Number of reflections | 44280 | ||
| <I/σ(I)> | 8 | ||
| Completeness [%] | 99.2 | 99.5 | 93.1 |
| Redundancy | 3.7 | 3.7 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 20% PEG 3350, 0.1 Na Citrate, pH 5.5, 4% Acetonitrile |
