6W06

Bruton's tyrosine kinase in complex with compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	38.420, 72.211, 103.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.310 - 1.550
R-factor	0.1968
Rwork	0.195
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k2p
RMSD bond length	0.007
RMSD bond angle	0.866
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.310	1.605
High resolution limit [Å]	1.550	1.550
Number of reflections	42520	4205
<I/σ(I)>	40.82	2.95
Completeness [%]	99.0	98.92
Redundancy	7.3
CC(1/2)	0.929	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	bis-tris, ammonium salt, PEG