6RSB

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 I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	42.979, 89.112, 174.641
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.320 - 1.800
R-factor	0.3108
Rwork	0.309
R-free	0.35440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.038
Data reduction software	XPREP
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.320	1.830
High resolution limit [Å]	1.800	1.800
Number of reflections	62919	3085
<I/σ(I)>	6.1
Completeness [%]	99.5
Redundancy	6.3
CC(1/2)		0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	277	0.1M MES, 25-35% PEG 6000