6RSD

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 I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	43.110, 88.700, 174.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.420 - 1.760
R-factor	0.2016
Rwork	0.200
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.006
Data reduction software	DENZO
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.200	1.720
High resolution limit [Å]	1.680	1.680
Number of reflections	74741	4929
<I/σ(I)>	0.983
Completeness [%]	97.6
Redundancy	6.1
CC(1/2)		0.566

Crystallization Conditions

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