8KHG

Itaconyl-CoA hydratase PaIch

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	46.326, 103.653, 109.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.440 - 2.600
R-factor	0.2017
Rwork	0.195
R-free	0.26190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.002
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.440	2.900
High resolution limit [Å]	2.600	2.600
Number of reflections	16622	1196
<I/σ(I)>	20.9
Completeness [%]	99.3
Redundancy	12.8
CC(1/2)	0.997	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	0.1 M Ammonium citratetribasic, 18% PEG3350