5R9R

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13413a 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)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	45.932, 86.144, 126.967
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.290 - 1.760
R-factor	0.1837
Rwork	0.182
R-free	0.20830
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6so1
RMSD bond length	0.009
RMSD bond angle	1.630
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]	29.270	29.270	1.800
High resolution limit [Å]	1.760	7.860	1.760
Rmerge	0.057	0.021	0.892
Rmeas	0.062	0.023	0.970
Rpim	0.024	0.009	0.375
Total number of observations	334909	4085	23788
Number of reflections	50936
<I/σ(I)>	21.2	74.9	2
Completeness [%]	99.8	98	98.7
Redundancy	6.6	6.2	6.5
CC(1/2)	0.999	1.000	0.712

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