5AQW
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 6M-F |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.942, 70.207, 84.769 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.190 - 1.530 |
| R-factor | 0.1621 |
| Rwork | 0.161 |
| R-free | 0.18490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1s3x |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.920 |
| 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] | 21.780 | 1.560 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.070 | 1.180 |
| Number of reflections | 51475 | |
| <I/σ(I)> | 10.7 | 1.1 |
| Completeness [%] | 82.3 | 33.8 |
| Redundancy | 5.1 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 291 | 17-28% (W/V) PEG3350, 0.1 M HEPES PH 7.5, 2 MM MGCL2, 2 MM NAH2PO4 AND 5 MM ADENOSINE, THEN BACKSOAKED WITH 100 MM INHIBITOR (20% DMSO) FOR 16H AT 18 DEGREES C |
