9OK9

Crystal structure of an MKP5 allosteric loop mutant, P447V, 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	2023-09-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	92.740, 98.252, 136.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.250 - 3.000
R-factor	0.1974
Rwork	0.195
R-free	0.23860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.397
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]	34.250	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.094	1.030
Rmeas	0.110	1.194
Rpim	0.056	0.597
Total number of observations	89252	15696
Number of reflections	23966	4089
<I/σ(I)>	10	1.5
Completeness [%]	93.3
Redundancy	3.7	3.8
CC(1/2)	0.998	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	297	0.2 M ADA, pH 6.7 (buffer), 20% w/v PEG4000 (precipitant)