9NSB

Crystal structure of an MKP5 allosteric loop mutant, S446G, in complex with an allosteric inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979338
Spacegroup name	P 21 21 21
Unit cell lengths	95.697, 99.559, 135.301
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.500 - 2.500
R-factor	0.2133
Rwork	0.211
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.658
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]	34.500	2.589
High resolution limit [Å]	2.500	2.500
Rmerge		0.171
Number of reflections	45398	4478
<I/σ(I)>	11.89
Completeness [%]	99.9
Redundancy	13.1
CC(1/2)	0.990	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M Tricine, pH 7.4, sodium hydroxide, PEG4000