6ZCQ

SYK Kinase domain in complex with diamine inhibitor 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	40.140, 85.640, 90.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.140 - 2.320
R-factor	0.191
Rwork	0.189
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ss8
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	Aimless
Data scaling software	Aimless (0.5.32)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.140	2.380
High resolution limit [Å]	2.320	2.320
Rmerge	0.070	0.432
Rmeas	0.077	0.474
Rpim	0.031	0.192
Total number of observations	85613
Number of reflections	13975	961
<I/σ(I)>	17.3
Completeness [%]	99.4	93.2
Redundancy	6.1	5.9
CC(1/2)	0.998	0.939

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