5R96

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL095 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	46.021, 86.170, 127.337
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.337 - 1.767
R-factor	0.1898
Rwork	0.189
R-free	0.20760
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]	29.340	29.340	1.810
High resolution limit [Å]	1.770	7.900	1.770
Rmerge	0.065	0.025	0.889
Rmeas	0.071	0.027	0.969
Rpim	0.028	0.011	0.381
Total number of observations	324702	3955	20730
Number of reflections	50103
<I/σ(I)>	17.5	50.4	1.7
Completeness [%]	99.2	97.7	93
Redundancy	6.5	6.1	6.1
CC(1/2)	0.999	1.000	0.709

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