5R9T

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13477a 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	2016-02-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.520, 84.700, 125.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.582 - 1.800
R-factor	0.1925
Rwork	0.191
R-free	0.22170
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]	37.580	37.580	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.072	0.030	0.979
Rmeas	0.079	0.033	1.109
Rpim	0.032	0.014	0.508
Total number of observations	251506	3659	14167
Number of reflections	44794
<I/σ(I)>	13.4	40.9	1.5
Completeness [%]	97.8	98.7	95.8
Redundancy	5.6	6.1	4.4
CC(1/2)	0.998	0.999	0.502

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