5R9K

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14246a 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	2016-04-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.838, 86.228, 126.549
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.205 - 1.498
R-factor	0.1898
Rwork	0.189
R-free	0.20110
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]	29.210	29.210	1.540
High resolution limit [Å]	1.500	6.700	1.500
Rmerge	0.046	0.024	0.771
Rmeas	0.049	0.027	0.835
Rpim	0.019	0.010	0.317
Total number of observations	535154	6553	38083
Number of reflections	80561
<I/σ(I)>	20.3	60.7	2.2
Completeness [%]	98.9	98.7	96.1
Redundancy	6.6	6.3	6.6
CC(1/2)	0.999	1.000	0.758

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