8X71

Crystal structure of Peroxiredoxin I in complex with compound 19-064

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	63.011, 77.652, 80.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.770 - 1.580
R-factor	0.1605
Rwork	0.159
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.121
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]	35.770	1.631
High resolution limit [Å]	1.575	1.575
Number of reflections	54935	5310
<I/σ(I)>	30.86
Completeness [%]	99.1
Redundancy	13.3
CC(1/2)	0.999	0.920

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