6J6M

Co-crystal structure of BTK kinase domain with Zanubrutinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2018-10-01
Detector	PSI PILATUS 6M
Wavelength(s)	0.97894
Spacegroup name	P 2 21 21
Unit cell lengths	37.924, 71.988, 104.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.267 - 1.250
R-factor	0.1576
Rwork	0.157
R-free	0.16370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5p9j
RMSD bond length	0.005
RMSD bond angle	0.939
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1-2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.270	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.072	0.263
Rmeas	0.078	0.317
Rpim	0.030	0.171
Number of reflections	75073	2203
<I/σ(I)>	19.7
Completeness [%]	93.9	56.2
Redundancy	11.9	5
CC(1/2)	0.999	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M MIB buffer pH7, 25% (w/v) PEG 1500