6DI0

CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X3A
Synchrotron site	NSLS
Beamline	X3A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-04
Detector	MAR CCD 130 mm
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	72.042, 104.139, 38.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.300
Rwork	0.180
R-free	0.20160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.111
Data scaling software	HKL-2000
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.350
High resolution limit [Å]	1.300	1.300
Rmerge	0.082	0.777
Number of reflections	69905	7541
<I/σ(I)>	21.82	1.33
Completeness [%]	97.8	82.5
Redundancy	7	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	294	ID : MSC2267302.1