5O1S

Dimethyl fumarate is an allosteric covalent inhibitor of the p90 ribosomal S6 kinases

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9
Spacegroup name	P 41 21 2
Unit cell lengths	46.951, 46.951, 291.865
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.355 - 1.900
R-factor	0.2088
Rwork	0.207
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qr8
RMSD bond length	0.017
RMSD bond angle	1.351
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2152: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	2.000
High resolution limit [Å]	1.900	1.900
Rmerge		0.549
Rpim	0.013	0.321
Number of reflections	27094
<I/σ(I)>	23.3	2.3
Completeness [%]	99.4	96.5
Redundancy	8.6
CC(1/2)	1.000	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	0.1 M Bis-Tris pH 6.5 25 % (w/v) polyethylene glycol (PEG) 3350 0.05 M NaF