4OTF

Crystal structure of the kinase domain of Bruton's Tyrosine kinase with GDC0834

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	2007-10-16
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97787
Spacegroup name	P 61
Unit cell lengths	108.507, 108.507, 42.221
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.980 - 1.950
R-factor	0.16721
Rwork	0.165
R-free	0.20251
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb code 3OCS
RMSD bond length	0.008
RMSD bond angle	1.464
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	20873
<I/σ(I)>	14.7	3.3
Completeness [%]	99.7	99.3
Redundancy	5.5	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	286	1 uL protein solution (8.1 mg/mL in 10 mM Tris pH 8.5, 100 mM NaCl, 0.5 mM TCEP, 1 mM GDC0834) and 1 uL reservoir solution of 14% PEG 4000, 0.2 M Ammonium Sulfate, 0.1 M Na Acetate-Acetate pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 286K