5R9C

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14074a 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	45.810, 85.920, 126.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.914 - 1.740
R-factor	0.1921
Rwork	0.191
R-free	0.21320
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]	37.910	37.910	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.111	0.041	1.462
Rmeas	0.121	0.045	1.603
Rpim	0.048	0.019	0.647
Total number of observations	330623	4015	22084
Number of reflections	51668
<I/σ(I)>	11.4	34.1	1.2
Completeness [%]	99.0	98.9	98.8
Redundancy	6.4	5.9	5.9
CC(1/2)	0.997	0.998	0.458

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