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