6ZCR

SYK Kinase domain in complex with azabenzimidazole inhibitor 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	39.460, 82.791, 87.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.260 - 1.730
R-factor	0.189
Rwork	0.188
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ss8
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	Aimless
Data scaling software	Aimless (0.5.9)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.880	1.830
High resolution limit [Å]	1.730	1.730
Rmerge	0.075	0.962
Rmeas	0.080	1.000
Rpim	0.029	0.360
Total number of observations	207015
Number of reflections	27102	4379
<I/σ(I)>	15.2
Completeness [%]	88.2	99.8
Redundancy	7.6	7.8
CC(1/2)	0.999	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		278	0.1M Na3Cit pH 6.4, 16% PEG3350, 0.2M KH2PO4