5R9N

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a 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	2015-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.904, 86.682, 125.827
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.570 - 1.688
R-factor	0.1879
Rwork	0.187
R-free	0.20150
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6so1
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.570	29.570	1.730
High resolution limit [Å]	1.690	7.550	1.690
Rmerge	0.047	0.025	0.780
Rmeas	0.052	0.027	0.847
Rpim	0.020	0.011	0.325
Total number of observations	374089	4471	26732
Number of reflections	57243
<I/σ(I)>	20.4	57.1	2.2
Completeness [%]	99.7	98.1	97.1
Redundancy	6.5	6.1	6.5
CC(1/2)	0.999	0.999	0.739

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