9CJ4

Dual phosphorylated human p38 alpha bound to BIRB796

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	C 1 2 1
Unit cell lengths	87.206, 62.719, 91.413
Unit cell angles	90.00, 111.39, 90.00

Refinement procedure

Resolution	49.640 - 1.800
R-factor	0.1615
Rwork	0.160
R-free	0.19850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.373
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]	49.640	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.097	1.208
Rmeas	0.106
Rpim	0.041	0.493
Number of reflections	42440	2812
<I/σ(I)>	13.1	1.6
Completeness [%]	99.4	99.65
Redundancy	6.7	6.9
CC(1/2)	0.998	0.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	8mg/mL phosphorylated p38 alpha was incubated with 250uM BIRB796 with a final DMSO concentration of 5% and set at a 1:1 ratio with 100 mM BIS-TRIS pH 5.5, 200 mM ammonium sulfate, and 25% PEG3350