4Y94

Crystal structure of the PH-TH module of Bruton's tyrosine kinase bound to inositol hexakisphosphate

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	2013-04-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	37.203, 64.012, 80.029
Unit cell angles	82.08, 88.79, 89.89

Refinement procedure

Resolution	46.483 - 2.400
R-factor	0.2311
Rwork	0.229
R-free	0.25530
RMSD bond length	0.006
RMSD bond angle	1.167
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	2.390
High resolution limit [Å]	2.310	4.980	2.310
Rmerge	0.060	0.042	0.538
Rmeas	0.082	0.056	0.748
Rpim	0.055	0.037	0.519
Total number of observations	61653
Number of reflections	30522
<I/σ(I)>	12.4
Completeness [%]	94.9	98.9	71.8
Redundancy	2	2	1.7
CC(1/2)		0.995	0.554

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25% PEG 1500, 0.1 M DL-malic acid, 3 mM potasium myo-inositol hexakisphosphate