3PIY

Crystal structure of BTK kinase domain complexed with R406

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	70.905, 105.013, 38.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.040 - 2.550
R-factor	0.22823
Rwork	0.225
R-free	0.29515
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3pix
RMSD bond length	0.014
RMSD bond angle	1.490
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.640
High resolution limit [Å]	2.550	2.550
Number of reflections	9339
<I/σ(I)>	6.1	2.1
Completeness [%]	95.4	85.5
Redundancy	4.9	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	33% PEG3350, 0.1M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K