9D8G

Human p38alpha MAP Kinase in complex with (Naphthalen-2-yl)pyridazine derivative; KES29

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	67.364, 74.558, 79.853
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.370 - 2.130
R-factor	0.198
Rwork	0.195
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.464
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.7)
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.370	2.200
High resolution limit [Å]	2.130	2.130
Rmerge	0.134	1.554
Rmeas	0.144	1.693
Rpim	0.044	0.484
Number of reflections	23110	2208
<I/σ(I)>	11.7	2
Completeness [%]	99.9	99.4
Redundancy	13	12.1
CC(1/2)	0.996	0.690

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