7UN0
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-chloro-5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-03-20 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9792 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 97.078, 100.045, 135.375 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.550 - 3.000 |
R-factor | 0.177 |
Rwork | 0.174 |
R-free | 0.21370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6mc1 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.525 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.550 | 3.107 |
High resolution limit [Å] | 3.000 | 3.000 |
Rmerge | 0.210 | 1.211 |
Number of reflections | 27028 | 2641 |
<I/σ(I)> | 7.55 | |
Completeness [%] | 99.8 | 98.65 |
Redundancy | 6.7 | 6.6 |
CC(1/2) | 0.993 | 0.598 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 100 mM HEPES, pH 7.0, 200 mM ammonium acetate, 25% w/v PEG3350 |