5R93

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL077 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	45.826, 85.875, 127.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.886 - 1.489
R-factor	0.186
Rwork	0.185
R-free	0.19490
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]	29.890	29.890	1.530
High resolution limit [Å]	1.490	6.660	1.490
Rmerge	0.061	0.049	0.669
Rmeas	0.066	0.054	0.727
Rpim	0.026	0.022	0.281
Total number of observations	544602	6575	37287
Number of reflections	82951
<I/σ(I)>	15.4	37	2.2
Completeness [%]	99.6	98.7	95.7
Redundancy	6.6	6.2	6.4
CC(1/2)	0.998	0.996	0.806

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