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 |