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