9CJ1

Dual phosphorylated human p38 alpha bound to nilotinib

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 1 21 1
Unit cell lengths	38.137, 67.195, 63.016
Unit cell angles	90.00, 97.80, 90.00

Refinement procedure

Resolution	45.740 - 1.800
R-factor	0.1881
Rwork	0.186
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.757
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.740	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.059	1.558
Rmeas	0.064
Rpim	0.025	0.637
Number of reflections	29069	2635
<I/σ(I)>	15.2	1.2
Completeness [%]	99.2	99.7
Redundancy	6.6	6.8
CC(1/2)	0.999	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	8mg/mL phosphorylated p38 alpha incubated with 250uM nilotinib with a final DMSO concentration of 5% set with a 1:1 ratio with 100 mM BIS-TRIS pH 6.0 and 23% PEG3350