6DI9

CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH 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	2013-10-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 2
Unit cell lengths	71.911, 104.610, 38.098
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.300 - 1.250
R-factor	0.1941
Rwork	0.193
R-free	0.20740
RMSD bond length	0.017
RMSD bond angle	1.891
Data scaling software	HKL-2000
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.320
High resolution limit [Å]	1.250	1.250
Rmerge	0.064	0.908
Number of reflections	80280
<I/σ(I)>	14.46	1.86
Completeness [%]	99.7	98.6
Redundancy	6.27	6.15

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	RESERVOIR SOLUTION : 25% PEG 3350, 0.2M AMMONIUM ACETATE, 0.1M HEPES pH 6.9, 3% GLYCEROL PROTEIN SOLUTION : 10 mg/mL IN 20 mM TRIS, 50 mM NaCl, 3 mM DTT, pH 8.0