6BLN

BTK complex with compound 13

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	107.823, 107.823, 41.866
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.066 - 1.300
R-factor	0.1571
Rwork	0.156
R-free	0.17640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.217
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	1.320
High resolution limit [Å]	1.300	3.530	1.300
Rmerge	0.046	0.021	0.773
Rmeas	0.050	0.023	0.868
Rpim	0.019	0.008	0.384
Number of reflections	66729	3455	2602
<I/σ(I)>	11.5
Completeness [%]	97.3	96.9	77.5
Redundancy	6.7	7.1	4.4
CC(1/2)		1.000	0.574

Crystallization Conditions

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