12VW

R273S Human Aconitate Decarboxylase 1 mutant, apo

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-12-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	P 21 21 2
Unit cell lengths	101.871, 110.186, 75.733
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.550 - 1.460
Rwork	0.154
R-free	0.18440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.729
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.550	1.540
High resolution limit [Å]	1.460	1.460
Rmerge	0.136	1.480
Rmeas	0.154	1.650
Rpim	0.050	0.537
Number of reflections	129053	6453
<I/σ(I)>	8.4	1.5
Completeness [%]	96.2	64.3
Redundancy	8.7	9.6
CC(1/2)	0.997	0.621

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 drop, 2:1 protein:reservoir