5R99

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a 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	45.841, 87.481, 125.653
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.565 - 1.890
R-factor	0.1797
Rwork	0.178
R-free	0.20640
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]	29.560	29.560	1.940
High resolution limit [Å]	1.890	8.450	1.890
Rmerge	0.068	0.021	0.786
Rmeas	0.074	0.023	0.856
Rpim	0.028	0.009	0.333
Total number of observations	270573	3263	18670
Number of reflections	41033
<I/σ(I)>	18.6	62.6	2.3
Completeness [%]	99.3	97.5	96.9
Redundancy	6.6	6.1	6.4
CC(1/2)	0.999	1.000	0.720

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