8ZR6

Arabidopsis Carboxyl esterase CXE15 E271Q 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	2022-10-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 41 21 2
Unit cell lengths	84.274, 84.274, 118.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.450 - 2.550
R-factor	0.20433
Rwork	0.202
R-free	0.23598
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AF-Q9FG13-F1
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	REFMAC (v5.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.450	2.640
High resolution limit [Å]	2.550	2.550
Number of reflections	14468	1411
<I/σ(I)>	9.03	1.81
Completeness [%]	99.9	99.5
Redundancy	20
CC(1/2)	0.996	0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	1.26 M Sodium phosphate monobasic monohydrate, 0.14 M Potassium phosphate dibasic, pH 5.6