6VXQ

Bruton's tyrosine kinase in complex with compound 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-06
Detector	RAYONIX MX-225
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	72.433, 104.425, 38.048
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.690 - 1.400
R-factor	0.1858
Rwork	0.184
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k2p
RMSD bond length	0.005
RMSD bond angle	0.784
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.690	1.390
High resolution limit [Å]	1.310	1.310
Rmerge	0.091	0.968
Number of reflections	67678	9185
<I/σ(I)>	10.3	2.4
Completeness [%]	97.3	92
Redundancy	7	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	bis-tris, ammonium salt, PEG