5R8Z

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N01381c 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	2016-02-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.860, 86.880, 126.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.124 - 1.650
R-factor	0.1809
Rwork	0.180
R-free	0.19390
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6so1
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.120	51.120	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.075	0.026	1.354
Rmeas	0.082	0.028	1.466
Rpim	0.032	0.011	0.556
Total number of observations	402709	4927	30640
Number of reflections	61517
<I/σ(I)>	14.6	50	1.5
Completeness [%]	99.7	99.8	99.7
Redundancy	6.5	6.1	6.8
CC(1/2)	0.999	1.000	0.551

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