6TPF

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	2017-08-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	42.728, 171.198, 44.330
Unit cell angles	90.00, 91.84, 90.00

Refinement procedure

Resolution	85.600 - 2.310
R-factor	0.2661
Rwork	0.263
R-free	0.32680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.014
RMSD bond angle	1.707
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.600	2.560
High resolution limit [Å]	2.310	2.310
Rmerge	0.056	0.435
Rmeas	0.074	0.567
Total number of observations	59165
Number of reflections	26488	7043
<I/σ(I)>	10.73	2.26
Completeness [%]	95.2	95.9
Redundancy	2.2	2.2
CC(1/2)	0.998	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	NULL