5R9J

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14231a 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	45.810, 86.270, 127.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.625 - 1.520
R-factor	0.191
Rwork	0.190
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]	63.620	63.620	1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.051	0.025	1.343
Rmeas	0.055	0.028	1.452
Rpim	0.021	0.011	0.548
Total number of observations	513618	6427	38932
Number of reflections	78173
<I/σ(I)>	16.3	50.7	1.4
Completeness [%]	99.6	99.9	99.7
Redundancy	6.6	6.3	6.8
CC(1/2)	0.999	1.000	0.548

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