8PTV

IPNS variant N252Q 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	2023-07-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	40.880, 74.280, 100.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.380 - 1.600
R-factor	0.2009
Rwork	0.199
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.591
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.380	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.156	3.277
Rmeas	0.162	3.415
Rpim	0.044	0.948
Total number of observations	547888
Number of reflections	41326	3001
<I/σ(I)>	9.9	0.7
Completeness [%]	99.9	100
Redundancy	13.3	12.6
CC(1/2)	0.999	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.3	293	1.7 M Li2SO4, 0.1 M Tris pH 8.3