9Q5B

Crystal Structure of Human P38 alpha MAPK in Complex with MW01-21-114SRM

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	2025-07-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	66.074, 74.800, 78.662
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.210 - 2.050
R-factor	0.1934
Rwork	0.191
R-free	0.23604
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.725
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.067
Rmeas	0.072
Rpim	0.026	0.473
Number of reflections	25632	1272
<I/σ(I)>	33.2	1.8
Completeness [%]	100.0	100
Redundancy	7.8	8.2
CC(1/2)	0.998	0.723

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Protein: 9.2 mg/ml, 0.15M Sodium chloride, 0.02M Tris-HCl (pH 8.3), 1mM TCEP; Screen: 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 (MW01-25-195SRM) in screen solution; Cryo: 0.1M Bis-Tris (pH 5.5), 20% (w/v) PEG10000