9D6P

Human p38alpha MAP Kinase in complex with (Naphthalen-1-yl)pyridazine derivative GDK767-7

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	67.758, 74.556, 80.161
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.590 - 2.130
R-factor	0.2135
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.589
Data scaling software	Aimless (0.7.7)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.590	2.190
High resolution limit [Å]	2.130	2.130
Rmerge	0.109	2.353
Rmeas	0.116	2.535
Rpim	0.045	0.942
Number of reflections	23281	1875
<I/σ(I)>	13.3	1.3
Completeness [%]	99.8	98.7
Redundancy	13	13.8
CC(1/2)	0.998	0.590

Crystallization Conditions

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