7PSW

Spin labeled IPNS S55C variant in complex with Fe and ACV under anaerobic conditions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	46.660, 71.444, 101.073
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.260 - 1.210
R-factor	0.1443
Rwork	0.143
R-free	0.16270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zae
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.350	58.410	1.230
High resolution limit [Å]	1.210	3.280	1.210
Rmerge	0.050		0.443
Rmeas	0.052	0.024	0.478
Rpim	0.015	0.007	0.175
Number of reflections	103529	5479	5010
<I/σ(I)>	24.2	116.6	1.6
Completeness [%]	99.9	99.3	97.2
Redundancy	12.2	12.2	7.2
CC(1/2)	1.000		0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	1.7 M Li2SO4, 0.1 M Tris pH 8.5