8ZRO

Arabidopsis Carboxylesterase CXE15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-04
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.987
Spacegroup name	P 32 2 1
Unit cell lengths	99.399, 99.399, 114.161
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.700 - 3.090
R-factor	0.2841
Rwork	0.278
R-free	0.33870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AF-Q9FG13-F1
RMSD bond length	0.005
RMSD bond angle	1.048
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.750	3.300
High resolution limit [Å]	3.090	3.090
Number of reflections	8670	202
<I/σ(I)>	14.7	1.2
Completeness [%]	98.2	96.6
Redundancy	19.2
CC(1/2)	0.998	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 MSodium acetate trihydrate, 20% w/v PEG 3350