5R9S

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13470a 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	2016-02-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	45.785, 86.041, 127.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.300 - 1.700
R-factor	0.1814
Rwork	0.180
R-free	0.19860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6so1
RMSD bond length	0.010
RMSD bond angle	1.599
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.290	29.290	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.060	0.023	0.823
Rmeas	0.065	0.026	0.891
Rpim	0.025	0.010	0.339
Total number of observations	367511	4527	26140
Number of reflections	55358
<I/σ(I)>	19.6	61	2.2
Completeness [%]	98.4	97.9	95.1
Redundancy	6.6	6.3	6.7
CC(1/2)	0.999	0.999	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