9CJ5

Unphosphorylated 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 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-18
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	P 41
Unit cell lengths	44.855, 44.855, 215.906
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.720 - 3.300
R-factor	0.2472
Rwork	0.246
R-free	0.27550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.576
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.850	3.560
High resolution limit [Å]	3.300	3.300
Rmerge	0.222
Rmeas	0.230
Rpim	0.087
Number of reflections	6362	3175
<I/σ(I)>	10.6	0.7
Completeness [%]	99.5	99.25
Redundancy	13.9
CC(1/2)	0.999	0.362

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	8mg/mL p38 alpha incubated with 250uM pexmetinib with a final DMSO concentration of 5% set at a 1:1 ratio with 100 mM MES pH 6.0, 200 mM ammonium sulfate, 4% 1,3-Propanediol, and 20% PEG6000