5P9J

BTK1 COCRYSTALLIZED WITH IBRUTINIB

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	2014-03-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	72.250, 104.610, 38.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.310 - 1.080
R-factor	0.21
Rwork	0.209
R-free	0.22370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.229
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]	52.305	52.305	1.110
High resolution limit [Å]	1.050	3.130	1.050
Rmerge	0.088	0.024	2.882
Rmeas	0.096	0.026	3.651
Total number of observations	611160
Number of reflections	103855	5427	4190
<I/σ(I)>	10.63	60.19	0.27
Completeness [%]	75.7	99.1	19.1
CC(1/2)	0.999	0.999

Crystallization Conditions

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