24WC

Crystal structure of Haspin (GSG2) with an ATP-mimicking inhibitor LJ-5242

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-03-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	75.776, 78.657, 82.573
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.530 - 1.880
R-factor	0.1797
Rwork	0.178
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9wgw
RMSD bond length	0.004
RMSD bond angle	0.694
Data reduction software	autoXDS
Data scaling software	autoXDS
Phasing software	PHASER
Refinement software	PHENIX (2.0_5885)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.530	1.947
High resolution limit [Å]	1.880	1.880
Rmerge	0.130
Rmeas	0.135
Rpim	0.036
Number of reflections	40809	10
<I/σ(I)>	16.5
Completeness [%]	100.0	100
Redundancy	13.7	14.3
CC(1/2)	0.999	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M ammonium sulfate, 0.1 M sodium acetate pH 4.6, 25 % (v/v) polyethylene glycol 4000