6ZCX

SYK Kinase domain in complex with azabenzimidazole inhibitor 18

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	39.548, 85.461, 90.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.840 - 1.660
R-factor	0.191
Rwork	0.189
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ss8
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	Aimless
Data scaling software	Aimless (0.6.2)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.000	1.700
High resolution limit [Å]	1.660	1.660
Rmerge	0.109	0.739
Rmeas	0.120	0.853
Rpim	0.049	0.418
Total number of observations	204686
Number of reflections	36856	2668
<I/σ(I)>	7.4
Completeness [%]	99.8	99.3
Redundancy	5.6	3.9
CC(1/2)	0.994	0.425

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