6INW

A Pericyclic Reaction enzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	160.842, 62.201, 113.556
Unit cell angles	90.00, 113.50, 90.00

Refinement procedure

Resolution	41.906 - 1.798
R-factor	0.1675
Rwork	0.166
R-free	0.20320
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.737
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AutoSol
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.798	1.798
Number of reflections	86401	5175
<I/σ(I)>	16.7
Completeness [%]	98.7
Redundancy	6.3
CC(1/2)	0.999	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	PEG 20000, MES pH 6.5