5R92

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL063 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	45.786, 86.102, 127.142
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.252 - 1.660
R-factor	0.1834
Rwork	0.182
R-free	0.20460
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]	29.250	29.250	1.700
High resolution limit [Å]	1.660	7.420	1.660
Rmerge	0.065	0.028	0.867
Rmeas	0.071	0.031	0.945
Rpim	0.028	0.012	0.372
Total number of observations	388665	4757	25685
Number of reflections	60043
<I/σ(I)>	16.4	46.5	1.9
Completeness [%]	99.5	98.2	94.8
Redundancy	6.5	6.2	6.1
CC(1/2)	0.999	0.999	0.706

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