5R94

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL081 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	45.960, 85.890, 127.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.630 - 1.450
R-factor	0.1874
Rwork	0.187
R-free	0.20240
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]	63.630	63.630	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.053	0.036	1.169
Rmeas	0.058	0.039	1.276
Rpim	0.022	0.016	0.499
Total number of observations	589836	7285	37768
Number of reflections	86161
<I/σ(I)>	16.3	46.2	1.5
Completeness [%]	95.9	98.5	91.9
Redundancy	6.8	6.4	6.3
CC(1/2)	0.998	0.996	0.515

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