3V6R

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
Wavelength(s)	0.97945
Spacegroup name	P 21 21 2
Unit cell lengths	110.297, 157.259, 44.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.350 - 2.600
R-factor	0.2096
Rwork	0.207
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.080
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]	157.260	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.096	0.500
Number of reflections	24395
<I/σ(I)>	15.2	3.8
Completeness [%]	100.0	100
Redundancy	7.2	7.4

Crystallization Conditions

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