9SRP

Structure of the Diels-Alderase ChlE3 in complex with cofactor FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99987
Spacegroup name	C 1 2 1
Unit cell lengths	191.870, 69.760, 188.720
Unit cell angles	90.00, 109.37, 90.00

Refinement procedure

Resolution	90.669 - 1.840
Rwork	0.183
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.348
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.669	1.870
High resolution limit [Å]	1.840	1.840
Number of reflections	204156	10017
<I/σ(I)>	8.2	0.7
Completeness [%]	100.0	100
Redundancy	6.6	6.6
CC(1/2)	0.996	0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2 M Lithium chloride, 0.1 M Tris-HCl, pH 8, 20% w/v PEG 6000