6ZAM

Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	46.410, 70.810, 100.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.180 - 1.550
R-factor	0.1584
Rwork	0.157
R-free	0.18030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1blz
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.300	30.300	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.065	0.045	0.392
Rmeas	0.067	0.047	0.422
Rpim	0.019	0.013	0.152
Total number of observations	605815
Number of reflections	48642	632	3367
<I/σ(I)>	21.6	46.3	4.4
Completeness [%]	99.5	98.8	95.3
Redundancy	12.5	11.4	7.2
CC(1/2)	0.999	0.999	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.7 M Li2SO4, 0.1 M TRIS pH 8.0