7POY

Spin labeled IPNS S55C variant in complex with Fe, ACV and NO

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	2021-01-22
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	41.374, 74.907, 101.048
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.880 - 1.750
R-factor	0.1824
Rwork	0.181
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zam
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.890	41.890	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmeas	0.240	0.065	2.614
Rpim	0.066	0.018	0.709
Number of reflections	32521	1799	1576
<I/σ(I)>	8.3	37.5	0.6
Completeness [%]	100.0	100	100
Redundancy	13.1	12.8	13.3
CC(1/2)	0.997	0.999	0.585

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.3	298	1.7 M Li2SO4, 0.1 M Tris pH 8.3