6TPE

Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.99981
Spacegroup name	P 1 21 1
Unit cell lengths	42.423, 169.558, 43.245
Unit cell angles	90.00, 90.54, 90.00

Refinement procedure

Resolution	84.780 - 2.870
R-factor	0.2488
Rwork	0.247
R-free	0.29810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	1.124
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.780	3.140
High resolution limit [Å]	2.870	2.890
Rmerge	0.046	0.437
Rmeas	0.061	0.569
Total number of observations	28913
Number of reflections	13162	2874
<I/σ(I)>	13.7	2.08
Completeness [%]	96.4	96.5
Redundancy	2.2	2.2
CC(1/2)	0.999	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	NULL