6NFH

BTK in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-14
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.99987
Spacegroup name	P 21 21 2
Unit cell lengths	72.123, 104.367, 38.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.330 - 1.400
R-factor	0.1604
Rwork	0.156
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k2p
RMSD bond length	0.012
RMSD bond angle	1.433
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.330	1.650
High resolution limit [Å]	1.400	1.400
Rmerge		0.481
Rmeas	0.076
Number of reflections	54763
<I/σ(I)>	10
Completeness [%]	95.2
Redundancy	2.3
CC(1/2)		0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	31% w/v PEG5000 MME, 0.1 M MES, pH 6.5, 0.1 M ammonium sulfate