5J6D
Discovery of acyl guanidine tryptophan hydroxylase-1 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.726, 63.561, 156.468 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.900 |
| R-factor | 0.21172 |
| Rwork | 0.210 |
| R-free | 0.24812 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hf8 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.461 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.077 | 0.796 |
| Number of reflections | 47119 | |
| <I/σ(I)> | 23.5 | |
| Completeness [%] | 100.0 | |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.4 | 293 | 20% PEG 3350, CBTP pH 8.4, 2.5 mM TCEP |
