12VD

WT Human Aconitate Decarboxylase 1, citraconate-bound

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	2025-02-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 21 21 2
Unit cell lengths	102.189, 110.360, 76.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.900 - 1.220
Rwork	0.151
R-free	0.17930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.896
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.900	1.450
High resolution limit [Å]	1.220	1.220
Rmerge	0.187	1.980
Rmeas	0.202	2.150
Rpim	0.053	0.595
Number of reflections	155814	7790
<I/σ(I)>	10.3
Completeness [%]	94.7	54.9
Redundancy	13.6	12
CC(1/2)	0.996	0.415

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	295	100 mM Tris pH 8.8, 35% PEG 4000, 200 mM CaOAc, 200 nL drops, 2:1 protein:reservoir