7LTZ

Bruton's tyrosine kinase in complex with compound 51

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-10
Detector	RAYONIX MX-225
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	73.068, 104.006, 38.446
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.470 - 1.530
R-factor	0.1807
Rwork	0.179
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gen
RMSD bond length	0.013
RMSD bond angle	1.302
Data reduction software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4080)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.470	1.585
High resolution limit [Å]	1.530	1.530
Rmerge	0.057	0.437
Number of reflections	44179	4348
<I/σ(I)>	7.87
Completeness [%]	97.9
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1M BisTRIS pH 6.5, 0.2M Ammonium Acetate, 0.1M Guanidine HCl, 20% PEG2200 MME