4Y95

Crystal structure of the kinase domain of Bruton's tyrosine kinase with mutations in the activation loop

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	50.929, 79.067, 79.178
Unit cell angles	90.73, 89.90, 89.99

Refinement procedure

Resolution	39.586 - 1.599
R-factor	0.1549
Rwork	0.155
R-free	0.18380
RMSD bond length	0.010
RMSD bond angle	1.480
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.600
High resolution limit [Å]	1.540	3.320	1.540
Rmerge	0.031	0.021	0.238
Rmeas	0.044	0.029	0.336
Rpim	0.031	0.021	0.238
Total number of observations	339235
Number of reflections	173792
<I/σ(I)>	14.8
Completeness [%]	95.3	98.8	82.9
Redundancy	2	1.9	1.9
CC(1/2)		0.997	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M ammonium citrate dibasic, 20% PEG 3350