5R9D

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment S00888c 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	2016-04-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.620, 86.040, 127.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.344 - 1.690
R-factor	0.1921
Rwork	0.191
R-free	0.21280
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]	71.340	71.340	1.730
High resolution limit [Å]	1.690	7.560	1.690
Rmerge	0.085	0.036	1.301
Rmeas	0.093	0.040	1.417
Rpim	0.036	0.016	0.555
Total number of observations	368535	4562	26383
Number of reflections	57067
<I/σ(I)>	12.5	36.2	1.4
Completeness [%]	99.9	99.9	99.9
Redundancy	6.5	6.1	6.4
CC(1/2)	0.998	0.998	0.510

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