7JXZ
Structure of HbA with compound (S)-4
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 | 2015-06-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 |
| Unit cell lengths | 53.740, 56.310, 59.050 |
| Unit cell angles | 96.20, 108.05, 117.60 |
Refinement procedure
| Resolution | 26.010 - 2.230 |
| R-factor | 0.21 |
| Rwork | 0.208 |
| R-free | 0.24700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3whm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.510 | 2.740 |
| High resolution limit [Å] | 2.230 | 2.230 |
| Number of reflections | 25839 | 11547 |
| <I/σ(I)> | 6.3 | |
| Completeness [%] | 95.7 | |
| Redundancy | 1.7 | |
| CC(1/2) | 0.978 | 0.897 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 0.1 M Tris-HCl, pH 8.0, 0.2 M lithium sulfate, 30-32% PEG3350 |
