5R9I

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ795 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	45.853, 87.203, 125.501
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.523 - 1.813
R-factor	0.1903
Rwork	0.189
R-free	0.21330
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]	29.520	29.520	1.860
High resolution limit [Å]	1.810	8.110	1.810
Rmerge	0.064	0.032	0.790
Rmeas	0.069	0.035	0.858
Rpim	0.027	0.014	0.329
Total number of observations	303942	3669	20235
Number of reflections	46233
<I/σ(I)>	17.3	47.6	2
Completeness [%]	99.2	97.8	92.6
Redundancy	6.6	6.1	6.4
CC(1/2)	0.999	0.999	0.766

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