8BI2

Syk kinase domain in complex with macrocyclic inhibitor 20a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	39.990, 84.985, 90.125
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.830 - 1.508
R-factor	0.205
Rwork	0.203
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bbgn
RMSD bond length	0.008
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.000	1.630
High resolution limit [Å]	1.510	1.510
Rmerge	0.076	1.800
Rmeas	0.148
Rpim	0.045
Number of reflections	38677	1934
<I/σ(I)>	7	1.6
Completeness [%]	92.3
Redundancy	10.1	10.3
CC(1/2)	0.997	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	274	0.1M Na3Cit pH 6.4, 16% PEG3350, 0.2M KH2PO4