5P9G

Structure of BTK with RN486

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	2013-10-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	72.090, 104.420, 38.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.040 - 1.750
R-factor	0.1792
Rwork	0.177
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.692
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]	42.285	42.285	1.860
High resolution limit [Å]	1.750	5.220	1.750
Rmerge	0.054	0.023	0.551
Rmeas	0.059	0.025	0.602
Total number of observations	189866
Number of reflections	29749	1253	4661
<I/σ(I)>	20.15	56.66	2.85
Completeness [%]	99.6	99.2	98.4
CC(1/2)	0.999	1.000	0.859

Crystallization Conditions

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