9CJ3

Dual phosphorylated human p38 alpha bound to pexmetinib

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 2.0.1
Synchrotron site	ALS
Beamline	2.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03096
Spacegroup name	C 1 2 1
Unit cell lengths	88.274, 63.056, 90.581
Unit cell angles	90.00, 111.52, 90.00

Refinement procedure

Resolution	50.010 - 1.950
R-factor	0.1441
Rwork	0.142
R-free	0.18850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.460
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.010	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.076	0.507
Rmeas	0.090	0.597
Rpim	0.048	0.312
Number of reflections	33195	3012
<I/σ(I)>	7.2	2.1
Completeness [%]	97.9	97.22
Redundancy	3.4
CC(1/2)	0.997	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	8mg/mL phosphorylated p38 alpha incubated with 250uM pexmetinib with a final DMSO concentration of 5% set at a 1:1 ratio with 100 mM MES pH 6.5, 200 mM ammonium sulfate, 4% 1,3-Propanediol, and 30% PEG8000