8WBT

Crystal structure of cis-Epoxysuccinate Hydrolases KlCESH[L] mutant D48N complexed with L-TA

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	2020-01-04
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	119.620, 93.150, 101.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.290 - 2.050
R-factor	0.1703
Rwork	0.168
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.841
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]	30.290	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.126	0.954
Rmeas	0.137	1.038
Rpim	0.053	0.404
Total number of observations	476882	33476
Number of reflections	71832	5212
<I/σ(I)>	11.4	2.1
Completeness [%]	99.9
Redundancy	6.6	6.4
CC(1/2)	0.997	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M ammonium tartrate dibasic, pH7.0, 20% PEG 3350