6SO4

Fragment RZ132 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-F
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	45.784, 86.323, 126.699
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.070 - 1.510
R-factor	0.2136
Rwork	0.213
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6so1
RMSD bond length	0.008
RMSD bond angle	0.776
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.320	1.550
High resolution limit [Å]	1.510	1.510
Number of reflections	79248	5762
<I/σ(I)>	9.9	1.6
Completeness [%]	99.5	99.2
Redundancy	6.4	6.6
CC(1/2)	0.998	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	27.5% PEG3350, 0.1M magnesium chloride, 0.1M magnesium sulphate, 0.1M bis-tris propane, 10% glycerol