5R9F

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13724a 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	46.052, 85.712, 126.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.260 - 1.986
R-factor	0.1767
Rwork	0.176
R-free	0.19860
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]	29.260	29.260	2.040
High resolution limit [Å]	1.990	8.880	1.990
Rmerge	0.086	0.037	0.796
Rmeas	0.094	0.041	0.865
Rpim	0.037	0.017	0.334
Total number of observations	228163	2643	15588
Number of reflections	35226
<I/σ(I)>	14	41	2
Completeness [%]	99.3	97	94.8
Redundancy	6.5	5.8	6.4
CC(1/2)	0.998	0.999	0.762

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