12UX

WT Human Aconitate Decarboxylase 1, 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	2025-02-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	P 21 21 2
Unit cell lengths	101.678, 110.021, 75.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.780 - 1.320
Rwork	0.158
R-free	0.19250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.798
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]	33.780	1.490
High resolution limit [Å]	1.320	1.320
Rmerge	0.204	2.500
Rmeas	0.220	2.742
Rpim	0.057	0.789
Number of reflections	146042	7306
<I/σ(I)>	9.8	1
Completeness [%]	94.1	55.6
Redundancy	13.7	11.6
CC(1/2)	0.998	0.331

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	100 mM Tris pH 8.0, 25% PEG 4000, 200 mM CaOAc, 200 nL drop, 2:1 protein:reservoir