7UN0

Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-chloro-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	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	97.078, 100.045, 135.375
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.550 - 3.000
R-factor	0.177
Rwork	0.174
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mc1
RMSD bond length	0.003
RMSD bond angle	0.525
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]	48.550	3.107
High resolution limit [Å]	3.000	3.000
Rmerge	0.210	1.211
Number of reflections	27028	2641
<I/σ(I)>	7.55
Completeness [%]	99.8	98.65
Redundancy	6.7	6.6
CC(1/2)	0.993	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	100 mM HEPES, pH 7.0, 200 mM ammonium acetate, 25% w/v PEG3350