8CQ4

Bifunctional cyclohexadienyl dehydratase/chorismate mutase from Janthinobacterium sp. HH01

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	2019-12-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	40.584, 73.985, 131.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.600 - 1.650
Rwork	0.192
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.658
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]	65.600	1.830
High resolution limit [Å]	1.650	1.650
Number of reflections	35076	1754
<I/σ(I)>	14.1	1.6
Completeness [%]	93.0	54.6
Redundancy	12.7	9.9
CC(1/2)	0.998	0.542

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	10% w/v PEG 20 000 20% v/v PEG MME 550 0.03 M Sodium nitrate 0.03 M Disodium hydrogen phosphate 0.03 M Ammonium sulfate 0.1 M MES/imidazole pH 6.5 (Morpheus buffer 1) 3.5 mg/mL protein in 20 mM TRIS-HCl, pH 8