8X73

Crystal structure of Peroxiredoxin I in complex with compound 19-069

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	64.307, 77.928, 81.339
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.670 - 1.610
R-factor	0.1563
Rwork	0.155
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.998
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.670	1.667
High resolution limit [Å]	1.609	1.609
Number of reflections	53675	5289
<I/σ(I)>	41.59
Completeness [%]	99.9
Redundancy	13.3
CC(1/2)	0.999	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	8% Tacsimate pH 8.0 (v/v), 20% PEG3350 (v/v), 22% glycerol