6AUA

CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2625

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-01
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97
Spacegroup name	P 61
Unit cell lengths	108.708, 108.708, 42.451
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.070 - 1.660
Rwork	0.158
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ocs
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	PHENIX (DEV_2863)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.660	1.660
Number of reflections	33243
<I/σ(I)>	32	4.8
Completeness [%]	98.6	87.1
Redundancy	5.2	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	100 MM CITRATE PH 5.5, 14% PEG 10, 000, 100 MM LI2SO4, 1 MM CGI2625