9VE2

Crystal Structure of Human Peroxiredoxin I in Complex with Fluvastatin

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	2019-06-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	64.833, 78.097, 81.803
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.590 - 1.800
R-factor	0.1566
Rwork	0.155
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.846
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]	42.590	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.086
Number of reflections	39083	3855
<I/σ(I)>	30.77
Completeness [%]	99.6
Redundancy	13.2
CC(1/2)	0.997	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M Calcium acetate 0.1 M Cacodylate pH 6.5 18% PEG 8000, as 10% v/v Tacsimate pH 7.5, 0.1M MES pH 6.5, and 25% PEG3350