9EJR

Bruton's tyrosine kinase in complex with compound PTI52

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X17B1
Synchrotron site	NSLS
Beamline	X17B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920153
Spacegroup name	P 21 21 21
Unit cell lengths	44.855, 108.664, 122.257
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.970 - 2.100
R-factor	0.2499
Rwork	0.247
R-free	0.29500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.393
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.590	2.100
High resolution limit [Å]	2.037	2.037
Rmerge	0.527	3.034
Rmeas	0.554	3.186
Rpim	0.170	0.966
Number of reflections	39071	3161
<I/σ(I)>	3.84	0.87
Completeness [%]	82.1	15.28
Redundancy	10.2
CC(1/2)	0.985	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1M NaCitrate pH 5.5, 18% PEG3350