7JY3
Structure of HbA with compound 23 (PF-07059013)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.770, 82.470, 65.080 |
| Unit cell angles | 90.00, 99.54, 90.00 |
Refinement procedure
| Resolution | 29.690 - 1.480 |
| R-factor | 0.181 |
| Rwork | 0.180 |
| R-free | 0.20700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3whm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.21) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.680 | 1.490 |
| High resolution limit [Å] | 1.480 | 1.480 |
| Rmerge | 0.061 | 0.604 |
| Number of reflections | 55793 | 496 |
| <I/σ(I)> | 11.3 | 2.1 |
| Completeness [%] | 96.1 | 97.6 |
| Redundancy | 3.4 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M Tris-HCl, pH 8.0, 0.2 M lithium sulfate, 30-32% PEG3350 |
