3V6S

Discovery of potent and selective covalent inhibitors of JNK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-28
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	109.491, 156.262, 43.884
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.620 - 2.970
R-factor	0.219
Rwork	0.216
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.190
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	BUSTER (2.9.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	156.260	3.130
High resolution limit [Å]	2.970	2.970
Rmerge	0.129
Number of reflections	16326
<I/σ(I)>	13.2
Completeness [%]	100.0	100
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	277	50 mM HEPES pH 7.0, 100 mM NaCl, 5% glycerol, 5 mM TCEP, 0.4 mM Zwittergent 3-14), VAPOR DIFFUSION, SITTING DROP, temperature 277K
1		7	277	50 mM HEPES pH 7.0, 100 mM NaCl, 5% glycerol, 5 mM TCEP, 0.4 mM Zwittergent 3-14), VAPOR DIFFUSION, SITTING DROP, temperature 277K