7JY1
Structure of HbA with compound 19
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 | 2017-03-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.720, 81.390, 64.500 |
| Unit cell angles | 90.00, 97.27, 90.00 |
Refinement procedure
| Resolution | 63.980 - 1.590 |
| R-factor | 0.172 |
| Rwork | 0.171 |
| R-free | 0.19300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3whm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 63.980 | 63.980 | 1.680 |
| High resolution limit [Å] | 1.590 | 5.030 | 1.590 |
| Rmerge | 0.056 | 0.029 | 0.568 |
| Rmeas | 0.067 | 0.035 | 0.672 |
| Rpim | 0.036 | 0.019 | 0.354 |
| Total number of observations | 218020 | 7560 | 35361 |
| Number of reflections | 64632 | 2327 | 10143 |
| <I/σ(I)> | 12.2 | 31.8 | 2.2 |
| Completeness [%] | 87.8 | 96.6 | 94.6 |
| Redundancy | 3.4 | 3.2 | 3.5 |
| CC(1/2) | 0.998 | 0.998 | 0.734 |
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 |
