8WBR

Crystal structure of cis-Epoxysuccinate Hydrolases KlCESH[L]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	66.300, 84.749, 92.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.872 - 2.020
R-factor	0.2078
Rwork	0.206
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.548
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.550	2.070
High resolution limit [Å]	2.020	2.020
Rmerge	0.084	0.954
Rmeas	0.092	1.071
Rpim	0.037	0.475
Total number of observations	216051	13830
Number of reflections	34818	2517
<I/σ(I)>	11.3	2.4
Completeness [%]	99.5
Redundancy	6.2	5.5
CC(1/2)	0.997	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M Potassium formate, 20% PEG 3350