7PVU

Crystal structure of p38alpha C162S in complex with CAS2094511-69-8, P 1 21 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979260
Spacegroup name	P 1 21 1
Unit cell lengths	67.141, 68.072, 79.980
Unit cell angles	90.00, 94.78, 90.00

Refinement procedure

Resolution	79.702 - 2.154
Rwork	0.205
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3que
RMSD bond length	0.002
RMSD bond angle	0.934
Data reduction software	MOSFLM (7.3.0)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.702	1.920
High resolution limit [Å]	1.820	1.820
Rmerge	0.057	0.453
Number of reflections	44958	4938
<I/σ(I)>	16	4.4
Completeness [%]	100.0	100
Redundancy	5.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	27% PEG 3350, 0,1M BIS-TRIS pH 6.8