6SO2

Fragment N13460a 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	2016-02-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	46.053, 85.991, 128.528
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.470 - 1.600
R-factor	0.1847
Rwork	0.184
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6so1
RMSD bond length	0.008
RMSD bond angle	0.747
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.480	1.680
High resolution limit [Å]	1.597	1.597
Number of reflections	68002	9848
<I/σ(I)>	18.9	2.5
Completeness [%]	99.0	99.7
Redundancy	6.5	6.8
CC(1/2)	0.999	0.833

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 sulphate, 0.1M bis-tris propane pH6.9.