9NYT

Crystal structure of Human p38 alpha MAPK in Complex with MW01-32-154JS

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	66.670, 74.256, 79.653
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.110 - 2.160
R-factor	0.195
Rwork	0.193
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.544
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC (5.8.0425)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.310	2.280
High resolution limit [Å]	2.160	2.160
Rmerge	0.138	2.036
Rmeas	0.144	2.130
Rpim	0.040	0.606
Total number of observations	276544	37283
Number of reflections	21392	3110
<I/σ(I)>	10.2	1.5
Completeness [%]	97.9
Redundancy	12.9	12
CC(1/2)	0.977	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	20% PEG 10000 0.1M Ammonium Acetate 0.1M Bis-Tris (pH 5.5)