6TFP

BTK in complex with LOU064, a potent and highly selective covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.99999
Spacegroup name	C 1 2 1
Unit cell lengths	206.820, 86.480, 160.650
Unit cell angles	90.00, 129.84, 90.00

Refinement procedure

Resolution	47.620 - 2.000
R-factor	0.187
Rwork	0.186
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house structure
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.620	47.620	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.034	0.013	0.598
Rmeas	0.040	0.015	0.705
Total number of observations	500909
Number of reflections	144269	1719	10388
<I/σ(I)>	20.74	76.86	1.96
Completeness [%]	97.9	97.1	95.9
Redundancy	3.472	3.557	3.491
CC(1/2)	1.000	1.000	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	3.5 M sodium formate