6I99

Bone Marrow Tyrosine Kinase in Chromosome X in complex with a newly designed covalent inhibitor JS24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-02
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	66.714, 63.290, 74.962
Unit cell angles	90.00, 104.55, 90.00

Refinement procedure

Resolution	72.559 - 2.001
R-factor	0.2335
Rwork	0.232
R-free	0.25860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sxs
RMSD bond length	0.002
RMSD bond angle	0.603
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.600	2.240
High resolution limit [Å]	1.980	1.980
Rmerge	0.181	0.760
Rpim	0.101	0.489
Number of reflections	23531	1161
<I/σ(I)>	6.1	1.5
Completeness [%]	87.6	51.7
Redundancy	4.2	3.3
CC(1/2)	0.991	0.586

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	imidazole-malate, PEG 600