5AQX
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 I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-05-17 |
| Detector | DECTRIS PILATUS 6M-F |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.845, 82.021, 94.421 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.210 - 2.120 |
| R-factor | 0.1956 |
| Rwork | 0.194 |
| R-free | 0.22730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1s3x |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| 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] | 47.210 | 2.180 |
| High resolution limit [Å] | 2.120 | 2.120 |
| Rmerge | 0.070 | 0.670 |
| Number of reflections | 17625 | |
| <I/σ(I)> | 17.3 | 1.2 |
| Completeness [%] | 74.9 | 17.9 |
| Redundancy | 8.7 | 2.3 |
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 |
