9Q7X

Crystal structure of the MKP5 loop mutant N448A in complex with the allosteric inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-17
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	65.860, 129.950, 84.010
Unit cell angles	90.00, 91.38, 90.00

Refinement procedure

Resolution	65.840 - 2.950
R-factor	0.1845
Rwork	0.181
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.774
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.840	3.130
High resolution limit [Å]	2.950	2.950
Rmerge	0.154	0.714
Number of reflections	28449	4821
<I/σ(I)>	8.6
Completeness [%]	95.3
Redundancy	3.2
CC(1/2)	0.969	0.567

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES, pH 7.5, 1.4 M sodium citrate tribasic dihydrate