9D7N

Human p38alpha MAP Kinase in complex with 1-Isobutyl-1H-indazole derivative; OSF267

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-14
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	66.392, 75.381, 79.241
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.616 - 1.973
R-factor	0.214
Rwork	0.212
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.600
Data reduction software	autoPROC (1.1.7)
Data scaling software	Aimless (0.7.7)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.616	2.233
High resolution limit [Å]	1.973	1.973
Rmerge	0.122	1.668
Rmeas	0.127	1.733
Rpim	0.034	0.468
Number of reflections	23225	879
<I/σ(I)>	12.6	1.7
Completeness [%]	90.0	60.7
Redundancy	13.9	13.8
CC(1/2)	0.999	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	0.1M Ammonium Acetate, 0.1M BisTris (pH 5.5), 20% PEG 10,000