7WEU

Crystal structure of Peroxiredoxin I in complex with compound 19-048

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	2019-07-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	63.925, 77.820, 81.152
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.980 - 1.810
R-factor	0.1575
Rwork	0.156
R-free	0.19550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xcs
RMSD bond length	0.006
RMSD bond angle	0.907
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.980	1.879
High resolution limit [Å]	1.810	1.814
Number of reflections	37334	3669
<I/σ(I)>	33.54
Completeness [%]	99.9
Redundancy	13.3
CC(1/2)	0.999	0.991

Crystallization Conditions

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