5R9H

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ658 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	2016-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.830, 85.590, 126.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.922 - 1.490
R-factor	0.1935
Rwork	0.193
R-free	0.20110
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]	50.920	50.920	1.530
High resolution limit [Å]	1.490	6.660	1.490
Rmerge	0.046	0.029	1.229
Rmeas	0.050	0.032	1.332
Rpim	0.019	0.013	0.509
Total number of observations	542419	6670	40485
Number of reflections	82220
<I/σ(I)>	17.4	52.5	1.6
Completeness [%]	99.9	99.8	99.9
Redundancy	6.6	6.3	6.7
CC(1/2)	0.999	0.999	0.576

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