9QMC

Crystal structure of holo-S24F-FNR of A. fischeri

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7749
Spacegroup name	I 4 2 2
Unit cell lengths	75.980, 75.980, 218.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.210 - 2.100
R-factor	0.1692
Rwork	0.168
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.879
Data reduction software	XDS (05/02/2021)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.210	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.065	3.398
Number of reflections	19197	1843
<I/σ(I)>	18.8	0.9
Completeness [%]	99.8
Redundancy	15.4
CC(1/2)	0.998	0.414

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	MPD, HEPES, ANAEROBIC