8SLJ

K164A mutant of a chlorogenic acid esterase from Lactobacillus helveticus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2023-03-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	179.606, 111.829, 75.930
Unit cell angles	90.00, 111.41, 90.00

Refinement procedure

Resolution	67.480 - 2.101
R-factor	0.1768
Rwork	0.175
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.846
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.480	2.176
High resolution limit [Å]	2.101	2.101
Rmerge	0.090	0.467
Rpim	0.037	0.195
Number of reflections	80226	7915
<I/σ(I)>	10.76	1.02
Completeness [%]	98.5	97.79
Redundancy	6.7	6.6
CC(1/2)	0.997	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	citric acid, PEG 6000, zinc chloride, lithium chloride