9O8W

Crystal structure of an MKP5 mutant, Y435F, in complex with 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	2023-11-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92009
Spacegroup name	P 1 21 1
Unit cell lengths	90.131, 95.770, 92.805
Unit cell angles	90.00, 117.39, 90.00

Refinement procedure

Resolution	33.730 - 2.390
R-factor	0.2189
Rwork	0.217
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.968
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18_3845: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.730	2.460
High resolution limit [Å]	2.390	2.390
Rmerge	0.114	0.937
Rmeas	0.124	1.024
Rpim	0.049	0.410
Number of reflections	55524	4517
<I/σ(I)>	8.7
Completeness [%]	99.9
Redundancy	6.2
CC(1/2)	0.997	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	2 M ammonium sulfate (precipitant), 0.1 M HEPES, pH 7.5 (buffer)