6W45
Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3
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 | 2019-04-07 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.03923 |
| Spacegroup name | I 4 |
| Unit cell lengths | 97.270, 97.270, 80.458 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.300 - 1.700 |
| R-factor | 0.149 |
| Rwork | 0.147 |
| R-free | 0.18640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6gmb |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.743 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.300 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.059 | 0.423 |
| Number of reflections | 41345 | 2044 |
| <I/σ(I)> | 34.9 | 5.9 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 8.9 | 9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.1 M TRIS.HCl pH 8.5, 25 %(v/v) PEG 550 MME |
