5N63

Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	90
Detector technology	PIXEL
Collection date	2016-09-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9779
Spacegroup name	P 21 21 21
Unit cell lengths	65.390, 74.900, 78.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.259 - 2.400
R-factor	0.1963
Rwork	0.195
R-free	0.22820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dli
RMSD bond length	0.008
RMSD bond angle	0.912
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.500
High resolution limit [Å]	2.400	2.400
Rmeas	0.081	1.142
Number of reflections	15592
<I/σ(I)>	21.5	2.76
Completeness [%]	100.0	99.9
Redundancy	13	13.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	100 mM MES pH 5.6-6.2, 20-30 % PEG4000