6BIK

BTK complex with compound 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	110
Detector technology	CCD
Collection date	2009-08-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97946
Spacegroup name	P 61
Unit cell lengths	108.016, 108.016, 41.631
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.357 - 1.901
R-factor	0.1639
Rwork	0.161
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.863
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]	40.000	40.000	1.930
High resolution limit [Å]	1.900	5.150	1.900
Rmerge	0.099	0.041	0.495
Rmeas	0.113	0.046	0.623
Rpim	0.053	0.021	0.370
Number of reflections	20603	1162	661
<I/σ(I)>	6.8
Completeness [%]	93.1	98.8	61.2
Redundancy	4	4.7	2.1
CC(1/2)		0.998	0.538

Crystallization Conditions

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