7UMV
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydropyrido[2,3-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 | 2017-08-11 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9792 |
Spacegroup name | P 64 |
Unit cell lengths | 76.962, 76.962, 89.238 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 53.400 - 1.800 |
R-factor | 0.1555 |
Rwork | 0.154 |
R-free | 0.17200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6mc1 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.417 |
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] | 53.400 | 1.861 |
High resolution limit [Å] | 1.797 | 1.797 |
Rmerge | 0.096 | 1.102 |
Rmeas | 0.099 | 1.168 |
Number of reflections | 27956 | 23832 |
<I/σ(I)> | 19.97 | 1.8 |
Completeness [%] | 99.8 | 98.4 |
Redundancy | 17.7 | 8.7 |
CC(1/2) | 0.999 | 0.890 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 100 mM Tris, pH 7.5, 200 mM ammonium acetate, 40% w/v PEG3350 |