5R9M

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13418a 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	2015-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.989, 85.920, 126.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.251 - 1.809
R-factor	0.1836
Rwork	0.183
R-free	0.19930
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]	29.250	29.250	1.860
High resolution limit [Å]	1.810	8.090	1.810
Rmerge	0.046	0.020	0.736
Rmeas	0.050	0.022	0.802
Rpim	0.020	0.009	0.314
Total number of observations	303873	3590	20510
Number of reflections	46519
<I/σ(I)>	22.7	70	2.3
Completeness [%]	99.5	97.6	95.8
Redundancy	6.5	6	6.3
CC(1/2)	1.000	1.000	0.779

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