5AQR
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-09-29 |
| Detector | DECTRIS PILATUS 2M |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 232.602, 40.987, 207.272 |
| Unit cell angles | 90.00, 122.92, 90.00 |
Refinement procedure
| Resolution | 47.880 - 1.910 |
| R-factor | 0.2095 |
| Rwork | 0.208 |
| R-free | 0.23650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hx1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.880 | 1.940 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.080 | 1.440 |
| Number of reflections | 121547 | |
| <I/σ(I)> | 6.5 | 0.8 |
| Completeness [%] | 94.5 | 77.9 |
| Redundancy | 3.5 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 16-26% (W/V) PEG3350, 0.1 M K-NA TARTRATE, 0.1 M TRIS.HCL PH 8.5 AND 25% (V/V) GLYCEROL |
