9WGW

Crystal structure of human Haspin with ATP-mimicking inhibitor LJ-4827

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	76.854, 79.068, 82.432
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.160 - 2.700
R-factor	0.2076
Rwork	0.205
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g3a
RMSD bond length	0.002
RMSD bond angle	0.411
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.750
High resolution limit [Å]	2.700	2.700
Rmeas	0.114
Rpim	0.044
Number of reflections	14366	697
<I/σ(I)>	16.7
Completeness [%]	99.1
Redundancy	6.6	5.7
CC(1/2)	0.993	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 25% (w/v) PEG 4000