9V13

Crystal structure of ACAT2 in complex with ZH-2-077

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2025-05-13
Detector	DECTRIS EIGER2 X 1M
Wavelength(s)	0.97
Spacegroup name	C 2 2 21
Unit cell lengths	114.306, 128.337, 128.526
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.590 - 2.500
R-factor	0.19343
Rwork	0.191
R-free	0.23721
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wl4
RMSD bond length	0.004
RMSD bond angle	1.276
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.162	0.760
Rmeas	0.177
Rpim	0.069
Number of reflections	32826	1626
<I/σ(I)>	11.57	2.1
Completeness [%]	100.0	99.8
Redundancy	6.3
CC(1/2)		0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	10% v/v 2-Propanol, 0.1 M BICINE pH 8.5, 30% w/v Polyethylene glycol 1,500