9YTY

Human p38 ALPHA MAPK:MW01-7-081aSRM inhibitor complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2025-06-11
Detector	MAR CCD 300 mm
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	65.640, 75.144, 78.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.790 - 2.250
R-factor	0.2107
Rwork	0.209
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.422
Data reduction software	autoPROC
Data scaling software	Aimless
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.200	2.230
High resolution limit [Å]	2.120	2.120
Rmerge	0.070	1.253
Rmeas	0.075	1.347
Rpim	0.028	0.491
Total number of observations		24054
Number of reflections	22719	3244
<I/σ(I)>	15.9	1.4
Completeness [%]	100.0
Redundancy	7.3	7.4
CC(1/2)	0.999	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1M Ammomium acetate, 0.1M Bis-Tris (pH 5.5), 17% (w/v) PEG10000, 2mM 4FPP (4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine); Soak: 24 hrs, 5mM ligand (MW01-7-081aSRM in screen solution; Cryo: 0.1M Bis-Tris (pH 5.5), 25% (w/v) PEG10000