7UMU

Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((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	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	65.650, 129.260, 82.840
Unit cell angles	90.00, 91.95, 90.00

Refinement procedure

Resolution	48.480 - 2.510
R-factor	0.1986
Rwork	0.197
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mc1
RMSD bond length	0.004
RMSD bond angle	0.648
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]	48.480	2.600
High resolution limit [Å]	2.510	2.510
Rmerge	0.132	1.111
Rpim	0.080	0.666
Number of reflections	92335	17403
<I/σ(I)>	10.05	1.58
Completeness [%]	99.8	99.85
Redundancy	3.7	3.7
CC(1/2)	0.994	0.512

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	100 mM HEPES (pH 7.5) 200 mM ammonium acetate 25% (w/v) PEG 3350