6BKH

BTK complex with compound 11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	110
Detector technology	CCD
Collection date	2009-08-26
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	P 61
Unit cell lengths	108.213, 108.213, 41.794
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.170 - 1.792
R-factor	0.1547
Rwork	0.152
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.099
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.790	4.880	1.800
Rmerge	0.068	0.026	0.614
Rmeas	0.076	0.029	0.699
Rpim	0.034	0.012	0.330
Number of reflections	26407	1396	1328
<I/σ(I)>	10.6
Completeness [%]	99.8	99.7	99.6
Redundancy	4.9	5.3	4.3
CC(1/2)		0.999	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	277	PEG 10000, Li2SO4, pH 7.0