6SO1

Fragment N13569a in complex with MAP kinase p38-alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	45.683, 85.883, 126.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.180 - 1.660
R-factor	0.1872
Rwork	0.186
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4loo
RMSD bond length	0.007
RMSD bond angle	0.818
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.180	1.720
High resolution limit [Å]	1.660	1.660
Number of reflections	59026	5728
<I/σ(I)>	16.85	1.96
Completeness [%]	98.7	97.04
Redundancy	6.7	6.5
CC(1/2)	0.999	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	291	27.5% PEG3350, 0.1M magnesium chloride, 0.1M magnesium acetate, 0.1M bis-tris propane pH6.9