6BKW

BTK complex with compound 12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	110
Detector technology	CCD
Collection date	2008-09-22
Detector	ADSC QUANTUM 315
Wavelength(s)	1.07230
Spacegroup name	P 61
Unit cell lengths	108.765, 108.765, 41.863
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.289 - 1.499
R-factor	0.1638
Rwork	0.163
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.113
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]	35.000	35.000	1.530
High resolution limit [Å]	1.499	4.070	1.500
Rmerge	0.077	0.052	0.543
Rmeas	0.089	0.062	0.736
Rpim	0.044	0.033	0.493
Number of reflections	43469	2317	1428
<I/σ(I)>	11.1
Completeness [%]	95.3	96.9	63.5
Redundancy	3.9	3.5	1.5
CC(1/2)		0.995	0.449

Crystallization Conditions

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