8ZRG

Arabidopsis Carboxylesterase CXE15 C14S mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 41 21 2
Unit cell lengths	83.815, 83.815, 120.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.070 - 2.750
R-factor	0.18097
Rwork	0.177
R-free	0.22537
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AF-Q9FG13-F1
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (v5.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.070	2.850
High resolution limit [Å]	2.750	2.750
Number of reflections	12939	924
<I/σ(I)>	12.26	1.91
Completeness [%]	100.0	91.27
Redundancy	20	15
CC(1/2)	0.998	0.561

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.056 M Sodium phosphate monobasic monohydrate, 1.344 M Potassium phosphate dibasic, pH 8.2