6RSE

Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	42.890, 88.960, 173.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.040 - 1.800
R-factor	0.2651
Rwork	0.263
R-free	0.30350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.999
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.040	1.830
High resolution limit [Å]	1.800	1.800
Number of reflections	62372	3059
<I/σ(I)>	27.3
Completeness [%]	99.4
Redundancy	6.5
CC(1/2)		0.573

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	277	0.1M MES. 25-35% PEG6000