5XYY

The structure of p38 alpha in complex with a triazol inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-08
Detector	RIGAKU
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	44.940, 86.600, 124.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.180 - 1.700
R-factor	0.1797
Rwork	0.179
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ouy
RMSD bond length	0.019
RMSD bond angle	1.321
Data reduction software	iMOSFLM
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.600	33.600	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge	0.080	0.033	0.383
Rmeas	0.086	0.036	0.413
Rpim		0.013	0.153
Number of reflections	54433	1873	7847
<I/σ(I)>	15.6
Completeness [%]	99.9	98.3	100
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	Sodium citrate, Ammonium sulfate, HEPES