8SZU

Structure of Kdac1-Citarinostat complex from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 41 21 2
Unit cell lengths	80.594, 80.594, 204.645
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.730 - 1.750
R-factor	0.1847
Rwork	0.183
R-free	0.21130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.949
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.730	1.780
High resolution limit [Å]	1.750	1.750
Number of reflections	783129	67310
<I/σ(I)>	16.9	4.6
Completeness [%]	100.0
Redundancy	11.4
CC(1/2)	0.980	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	10mg/mL Kdac1 0.2 M magnesium chloride hexahydrate and 20% PEG 3,350 (w/v) seeded