5R8U

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05703b 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	2016-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.700, 86.950, 126.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.695 - 1.480
R-factor	0.1813
Rwork	0.180
R-free	0.19800
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]	31.690	31.690	1.520
High resolution limit [Å]	1.480	6.620	1.480
Rmerge	0.065	0.028	1.133
Rmeas	0.071	0.032	1.256
Rpim	0.028	0.014	0.533
Total number of observations	532255	5987	33226
Number of reflections	84856
<I/σ(I)>	15.4	47.2	1.5
Completeness [%]	99.8	99	99.9
Redundancy	6.3	5.5	5.3
CC(1/2)	0.998	0.998	0.533

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