7FIC

Reversible lysine-targeted probes reveal residence time-based kinase selectivity in vivo

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-03-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11685
Spacegroup name	P 32 2 1
Unit cell lengths	87.950, 87.950, 76.824
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	76.170 - 2.320
R-factor	0.2375
Rwork	0.236
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ceg
RMSD bond length	0.010
RMSD bond angle	1.305
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.210	2.403
High resolution limit [Å]	2.320	2.320
Rmerge	0.049	2.109
Rmeas	0.050	2.163
Rpim	0.011
Number of reflections	15223	1516
<I/σ(I)>	25.5
Completeness [%]	99.9
Redundancy	19.5
CC(1/2)	1.000	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.2 M lithium sulfate, 0.1 M BIS-TRIS pH 5.5, 25% w/v PEG 3350