9YLH

Human p38 ALPHA MAPK:MW01-8-105SRM N,N-Dimethyl-6-phenyl-5-(4-pyridinyl)-3-pyridazinamine inhibitor complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-09-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	65.890, 74.849, 77.929
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.960 - 2.020
R-factor	0.2133
Rwork	0.212
R-free	0.23870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.473
Data reduction software	autoPROC
Data scaling software	Aimless (0.8.2)
Phasing software	DIMPLE
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.320	2.120
High resolution limit [Å]	2.020	2.020
Rmerge	0.064	1.058
Rmeas	0.066	1.104
Rpim	0.019	0.312
Total number of observations	306158	38236
Number of reflections	24188	3156
<I/σ(I)>	18.6	1.8
Completeness [%]	92.7
Redundancy	12.7	12.1
CC(1/2)	0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		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 (MW01-8-105SRM) in screen solution; Cryo: 0.1M Bis-Tris (pH 5.5), 25% (w/v) PEG10000