9ND5

JAK2 pseudokinase domain in complex with diaminotriazole covalent inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	57.165, 61.037, 86.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.800 - 2.400
R-factor	0.2142
Rwork	0.211
R-free	0.27780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.919
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.800	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.073	0.361
Number of reflections	11879	11879
<I/σ(I)>	9.9	2.4
Completeness [%]	96.7
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	200 mM Sodium Acetate, 100 mM Tris-HCl, 20% polyethylene glycol 4000