6ZCS

SYK Kinase domain in complex with azabenzimidazole inhibitor 3

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	2017-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	40.390, 86.119, 90.901
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.520 - 1.470
R-factor	0.191
Rwork	0.190
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ssb
RMSD bond length	0.010
RMSD bond angle	0.910
Data reduction software	Aimless
Data scaling software	Aimless (0.5.31)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.520	1.510
High resolution limit [Å]	1.470	1.470
Rmerge	0.037	0.810
Rmeas	0.041	0.973
Rpim	0.017	0.528
Number of reflections	49621	2135
<I/σ(I)>	17.3
Completeness [%]	90.7	53.7
Redundancy	5.3	3.1
CC(1/2)	1.000	0.600

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