5R90

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11145a 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
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.822, 86.119, 126.733
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.217 - 1.619
R-factor	0.1836
Rwork	0.183
R-free	0.19820
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]	29.220	29.220	1.660
High resolution limit [Å]	1.620	7.240	1.620
Rmerge	0.068	0.034	0.822
Rmeas	0.074	0.037	0.891
Rpim	0.029	0.015	0.339
Total number of observations	419692	5230	29980
Number of reflections	64289
<I/σ(I)>	14.9	40.3	2
Completeness [%]	99.3	98.2	96.9
Redundancy	6.5	6.3	6.6
CC(1/2)	0.998	0.999	0.727

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