5R9L

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14274a 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	2016-04-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.870, 86.536, 126.182
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.638 - 1.470
R-factor	0.1906
Rwork	0.190
R-free	0.20000
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]	29.640	29.640	1.510
High resolution limit [Å]	1.470	6.570	1.470
Rmerge	0.045	0.031	0.715
Rmeas	0.049	0.034	0.784
Rpim	0.019	0.014	0.315
Total number of observations	561782	6743	35773
Number of reflections	85524
<I/σ(I)>	20.8	55.9	2.3
Completeness [%]	99.1	98.7	95.9
Redundancy	6.6	6.2	5.9
CC(1/2)	0.999	0.998	0.746

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