8WBL

Crystal structure of cis-Epoxysuccinate Hydrolases RhCESH[L] 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	2017-12-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	43.530, 59.349, 64.571
Unit cell angles	69.46, 73.64, 82.65

Refinement procedure

Resolution	39.002 - 1.941
R-factor	0.1786
Rwork	0.177
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.530
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.550	2.050
High resolution limit [Å]	1.940	1.940
Rmerge	0.053	0.419
Rmeas	0.062	0.492
Rpim	0.032	0.256
Total number of observations	133999	20570
Number of reflections	37230	5677
<I/σ(I)>	12.9	3.2
Completeness [%]	86.7
Redundancy	3.6	3.6
CC(1/2)	0.998	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M potassium sodium tartrate tetrahydrate, 0.1M sodium citrate tribasic dihydrate pH5.6, 2.0M ammonium sulfate