5R98

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14109a 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	45.846, 85.944, 127.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.261 - 1.680
R-factor	0.1833
Rwork	0.182
R-free	0.20030
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]	29.260	29.260	1.720
High resolution limit [Å]	1.680	7.510	1.680
Rmerge	0.062	0.026	0.881
Rmeas	0.067	0.029	0.959
Rpim	0.026	0.011	0.375
Total number of observations	379219	4591	24705
Number of reflections	57535
<I/σ(I)>	16.8	50.3	1.9
Completeness [%]	99.0	98.2	94.1
Redundancy	6.6	6.2	6.2
CC(1/2)	0.999	1.000	0.701

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