7JY0
Structure of HbA with compound 9
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 | 2016-07-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.230, 82.520, 63.750 |
| Unit cell angles | 90.00, 100.17, 90.00 |
Refinement procedure
| Resolution | 62.750 - 1.630 |
| R-factor | 0.171 |
| Rwork | 0.170 |
| R-free | 0.19700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3whm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.940 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.21) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 62.750 | 62.750 | 1.720 |
| High resolution limit [Å] | 1.630 | 5.160 | 1.630 |
| Rmerge | 0.050 | 0.024 | 0.463 |
| Rmeas | 0.060 | 0.028 | 0.558 |
| Rpim | 0.033 | 0.015 | 0.309 |
| Total number of observations | 214529 | 6969 | 30422 |
| Number of reflections | 67878 | 2185 | 9894 |
| <I/σ(I)> | 11.9 | 33.8 | 2.2 |
| Completeness [%] | 98.9 | 97.1 | 99.1 |
| Redundancy | 3.2 | 3.2 | 3.1 |
| CC(1/2) | 0.999 | 0.999 | 0.902 |
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 |
