5R8V

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09139b 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	2016-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.871, 86.243, 127.662
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.337 - 1.479
R-factor	0.1805
Rwork	0.180
R-free	0.19510
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]	29.340	29.340	1.520
High resolution limit [Å]	1.480	6.620	1.480
Rmerge	0.042	0.022	0.741
Rmeas	0.046	0.024	0.824
Rpim	0.018	0.009	0.354
Total number of observations	542428	6376	31488
Number of reflections	84846
<I/σ(I)>	22.2	67.3	2
Completeness [%]	99.4	97.7	97.3
Redundancy	6.4	6	5.2
CC(1/2)	1.000	0.999	0.722

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