4ZLZ

Crystal Structure of Bruton's Tyrosine Kinase in complex with a substituted Cinnoline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-28
Detector	ADSC QUANTUM 270
Wavelength(s)	1.127
Spacegroup name	P 21 21 2
Unit cell lengths	72.909, 103.788, 38.032
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.1788
Rwork	0.176
R-free	0.24080
RMSD bond length	0.009
RMSD bond angle	1.257
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.148	0.109	0.651
Total number of observations	111763
Number of reflections	21777
<I/σ(I)>	5.7
Completeness [%]	99.2	97.5	99.6
Redundancy	5.1	5	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	10% polyethylene glycol 4000, 20% glycerol, 0.1M imidazole/MES, pH 6.5, 0.12M alcohol mixture