5P9M

BTK1 BINDS COVALENTLY TO HY-15771 ONO-4059

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	70.958, 104.377, 38.107
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.040 - 1.410
R-factor	0.1798
Rwork	0.179
R-free	0.20050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.896
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.042	42.042	1.490
High resolution limit [Å]	1.410	4.200	1.410
Rmerge	0.087	0.032	0.908
Rmeas	0.095	0.036	0.987
Total number of observations	356514
Number of reflections	55431	2274	8596
<I/σ(I)>	12.93	44.41	1.78
Completeness [%]	99.5	99.6	96.9
CC(1/2)	0.999	0.999	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	298	PEG 3350, sodium actate, BisTrisPropane