5R9Q

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b 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	45.743, 86.752, 126.596
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.206 - 1.645
R-factor	0.211
Rwork	0.210
R-free	0.22910
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]	29.210	29.210	1.690
High resolution limit [Å]	1.650	7.360	1.650
Rmerge	0.110	0.047	0.713
Rmeas	0.121	0.052	0.775
Rpim	0.049	0.022	0.299
Total number of observations	388655	4834	27180
Number of reflections	61412
<I/σ(I)>	13.1	36.2	2.1
Completeness [%]	99.1	98.1	94.8
Redundancy	6.3	6.1	6.3
CC(1/2)	0.994	0.996	0.777

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