6DI3

CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND

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	2013-02-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	71.100, 104.960, 38.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.080 - 2.000
Rwork	0.200
R-free	0.23530
RMSD bond length	0.019
RMSD bond angle	1.699
Data scaling software	HKL-2000
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.080	2.052
High resolution limit [Å]	2.000	2.000
Rmeas	0.067	0.607
Number of reflections	19883
<I/σ(I)>	18.04	3.11
Completeness [%]	99.0	94.1
Redundancy	6.36
CC(1/2)	0.999	0.895

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