12VQ

H103A 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	2025-10-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92021
Spacegroup name	P 21 21 2
Unit cell lengths	101.824, 110.018, 75.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.500 - 1.420
Rwork	0.150
R-free	0.18130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.730
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]	34.500	1.540
High resolution limit [Å]	1.420	1.420
Rmerge	0.176	2.430
Rmeas	0.189	2.620
Rpim	0.049	0.696
Number of reflections	129811	6491
<I/σ(I)>	10.1	1.4
Completeness [%]	95.4	51.9
Redundancy	13.9	14.2
CC(1/2)	0.998	0.598

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