5R9E

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13693a 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	2016-04-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.916, 85.897, 126.673
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.226 - 1.775
R-factor	0.1917
Rwork	0.191
R-free	0.21170
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6so1
Data reduction software	XDS
Data scaling software	Aimless (0.5.23)
Phasing software	REFMAC
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.230	29.230	1.820
High resolution limit [Å]	1.780	7.940	1.780
Rmerge	0.095	0.032	0.923
Rmeas	0.104	0.035	1.003
Rpim	0.040	0.014	0.385
Total number of observations	315822	3852	20325
Number of reflections	48411
<I/σ(I)>	15.3	47.7	1.8
Completeness [%]	98.4	97.8	89.8
Redundancy	6.5	6.1	6.3
CC(1/2)	0.998	0.998	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	291	27.5% PEG3350, 0.1 M Bis-Tris propane, pH 6.9, 50 mM ammonium sulfate, 0.2 M 1:1 magnesium chloride:magnesium sulfate, 10% glycerol