8CQ6

Bifunctional cyclohexadienyl dehydratase/chorismate mutase from Duganella sacchari

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.984
Spacegroup name	P 21 21 21
Unit cell lengths	92.108, 111.930, 221.386
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.900 - 2.440
Rwork	0.225
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.908
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (5.8.0350)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.900	2.660
High resolution limit [Å]	2.440	2.440
Number of reflections	51859	2594
<I/σ(I)>	7.8	1.5
Completeness [%]	94.0
Redundancy	13.2	12.9
CC(1/2)	0.994	0.124

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277.15	3 M NaCl 0.1 M Bis-TRIS, pH 5.5 5.6 mg/mL protein in 20 mM TRIS-HCl