5R97

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13662a 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	2016-04-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	46.085, 86.641, 127.035
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.339 - 1.438
R-factor	0.1782
Rwork	0.178
R-free	0.18690
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]	29.340	29.340	1.480
High resolution limit [Å]	1.440	6.430	1.440
Rmerge	0.052	0.035	0.658
Rmeas	0.057	0.038	0.729
Rpim	0.022	0.015	0.308
Total number of observations	596799	7354	33946
Number of reflections	92675
<I/σ(I)>	17.1	43.8	2
Completeness [%]	99.3	98.8	93.1
Redundancy	6.4	6.2	5.4
CC(1/2)	0.999	0.997	0.783

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