6MC1

Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-(methylthio)-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	CCD
Collection date	2016-07-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	66.110, 129.390, 83.310
Unit cell angles	90.00, 91.81, 90.00

Refinement procedure

Resolution	48.707 - 2.700
R-factor	0.1901
Rwork	0.188
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zzw
RMSD bond length	0.005
RMSD bond angle	0.863
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.707	48.707	2.770
High resolution limit [Å]	2.700	12.070	2.700
Rmerge	0.201	0.038	1.284
Rmeas	0.235	0.045	1.499
Number of reflections	38356	443	2831
<I/σ(I)>	7.91	23.25	1.49
Completeness [%]	99.7	98	99.8
Redundancy	3.707	3.384	3.745
CC(1/2)	0.982	0.998	0.523

Crystallization Conditions

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