5R9A

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a 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	45.600, 86.390, 125.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.936 - 1.530
R-factor	0.1956
Rwork	0.195
R-free	0.20790
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]	33.940	33.940	1.570
High resolution limit [Å]	1.530	6.840	1.530
Rmerge	0.066	0.031	1.393
Rmeas	0.072	0.034	1.504
Rpim	0.028	0.013	0.563
Total number of observations	494930	6237	37657
Number of reflections	74160
<I/σ(I)>	13.6	42.9	1.3
Completeness [%]	98.2	98.8	97.5
Redundancy	6.7	6.5	7
CC(1/2)	0.999	0.999	0.565

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