8WBS

Crystal structure of cis-Epoxysuccinate Hydrolases KlCESH[L]-D48N complexed with sulfate ions

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	2019-10-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	119.846, 94.426, 99.597
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.599 - 2.030
R-factor	0.1796
Rwork	0.178
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.891
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (v1.21)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	119.850	2.080
High resolution limit [Å]	2.030	2.030
Rmerge	0.103	1.411
Rmeas	0.108	1.473
Rpim	0.029	0.420
Total number of observations	984724	65329
Number of reflections	73725	5375
<I/σ(I)>	14.9	2.2
Completeness [%]	100.0
Redundancy	13.4	12.2
CC(1/2)	0.999	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M Lithium sulfate monohydrate, 0.1M Bis-Tris, pH 6.5, 25% PEG 3350