5R91

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL057 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	45.997, 86.438, 127.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.832 - 1.731
R-factor	0.1789
Rwork	0.178
R-free	0.19730
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]	29.830	29.830	1.780
High resolution limit [Å]	1.730	7.740	1.730
Rmerge	0.062	0.029	0.788
Rmeas	0.067	0.032	0.867
Rpim	0.026	0.013	0.354
Total number of observations	348119	4215	20283
Number of reflections	53420
<I/σ(I)>	17.3	48	1.9
Completeness [%]	99.4	98.1	93.2
Redundancy	6.5	6.1	5.5
CC(1/2)	0.999	0.999	0.724

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