7U4O
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-07 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9792 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 65.990, 129.041, 84.118 |
Unit cell angles | 90.00, 91.00, 90.00 |
Refinement procedure
Resolution | 48.520 - 2.300 |
R-factor | 0.2005 |
Rwork | 0.199 |
R-free | 0.23780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6mc1 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.639 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.520 | 2.382 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.078 | 0.556 |
Rmeas | 0.093 | 0.694 |
Number of reflections | 62434 | 13546 |
<I/σ(I)> | 11.69 | 1.41 |
Completeness [%] | 98.1 | 86.01 |
Redundancy | 3.3 | 2.5 |
CC(1/2) | 0.996 | 0.613 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 100 mM Tris, pH 7.5, 200 mM sodium acetate, 35% w/v PEG3350 |