5R95

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL093 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	45.930, 86.100, 126.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.979 - 1.590
R-factor	0.1923
Rwork	0.192
R-free	0.20390
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]	50.980	50.980	1.630
High resolution limit [Å]	1.590	7.110	1.590
Rmerge	0.069	0.025	1.519
Rmeas	0.075	0.028	1.644
Rpim	0.029	0.011	0.625
Total number of observations	445811	5574	33500
Number of reflections	67738
<I/σ(I)>	15.6	54.1	1.2
Completeness [%]	99.2	99.6	99.3
Redundancy	6.6	6.3	6.7
CC(1/2)	0.999	0.999	0.511

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