9BPN

Crystal structure of the allosteric MKP5 mutant Y435W

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	2023-07-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.96
Spacegroup name	C 1 2 1
Unit cell lengths	97.862, 44.744, 87.326
Unit cell angles	90.00, 109.04, 90.00

Refinement procedure

Resolution	28.000 - 2.400
R-factor	0.2287
Rwork	0.226
R-free	0.28790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.445
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]	28.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.137	0.651
Rmeas	0.148	0.707
Rpim	0.057	0.272
Total number of observations	96455	9952
Number of reflections	14236	1494
<I/σ(I)>	10.6	3
Completeness [%]	99.9
Redundancy	6.8	6.7
CC(1/2)	0.995	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M Tris, pH 8.5, 3 M sodium chloride