9D75

Human p38alpha MAP Kinase in complex with 1-(Cyclohexylmethyl)-1H-indazole derivative; OSF346

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	65.906, 75.480, 78.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.020 - 2.130
R-factor	0.2081
Rwork	0.206
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.665
Data scaling software	Aimless (0.7.7)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.020	2.200
High resolution limit [Å]	2.130	2.130
Rmerge	0.109	2.170
Rmeas	0.118	2.399
Rpim	0.044	0.865
Number of reflections	22682	2178
<I/σ(I)>	14.3	1.3
Completeness [%]	100.0	100
Redundancy	13.3	13.8
CC(1/2)	0.999	0.653

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