8QML

(2R,4R)-MeTDA bound HydE structure (control experiment)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-27
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97951
Spacegroup name	P 21 21 21
Unit cell lengths	50.480, 79.220, 85.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.140 - 1.400
R-factor	0.1559
Rwork	0.154
R-free	0.19250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.788
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.440
High resolution limit [Å]	1.400	1.400
Number of reflections	129324	9533
<I/σ(I)>	14.75
Completeness [%]	99.9
Redundancy	5.1
CC(1/2)	0.997	0.483

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 4000; Tris pH=8; LiSO4