7U4R

Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[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	2018-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9798
Spacegroup name	P 1 21 1
Unit cell lengths	65.376, 129.505, 83.654
Unit cell angles	90.00, 91.82, 90.00

Refinement procedure

Resolution	48.490 - 3.140
R-factor	0.1774
Rwork	0.172
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mc1
RMSD bond length	0.003
RMSD bond angle	0.524
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]	48.490	3.252
High resolution limit [Å]	3.140	3.140
Rmerge	0.059	0.526
Rmeas	0.082	0.735
Number of reflections	24364	3500
<I/σ(I)>	9.07	1.62
Completeness [%]	84.7	86.03
Redundancy	1.7	1.7
CC(1/2)	0.996	0.586

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	100 mM bis-Tris, pH 5.5, 200 mM ammonium acetate, 5% w/v PEG3350