9Y8B

Human p38 ALPHA MAPK:MW164 pyridazine 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-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 21 21 21
Unit cell lengths	67.039, 74.757, 79.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.910 - 1.970
R-factor	0.1831
Rwork	0.181
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.782
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.510	2.080
High resolution limit [Å]	1.970	1.970
Rmerge	0.116	1.208
Rmeas	0.123	1.329
Rpim	0.040	0.503
Number of reflections	28061	3950
<I/σ(I)>	13.2	2.3
Completeness [%]	97.2	95.9
Redundancy	9.9	9.8
CC(1/2)	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	292	Protein: 20.0 mg/ml, 0.15M Sodium chloride, 0.02M Tris-HCl (pH 8.3), 1mM TCEP; Screen: 0.15M Ammomium acetate, 0.1M Bis-Tris (pH 5.5), 16% (w/v) PEG1000; Soak: 24 hrs, 5mM ligand in screen solution; Cryo: 10% Glycerol in screen solution.