9LNH

Crystal structure of Peroxiredoxin I in complex with compound LC-PDin20

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-01-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	64.391, 77.840, 82.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.920 - 1.630
R-factor	0.1766
Rwork	0.175
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.023
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]	38.920	1.688
High resolution limit [Å]	1.630	1.630
Number of reflections	52208	5163
<I/σ(I)>	12.95
Completeness [%]	99.9
Redundancy	12.7
CC(1/2)	0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	8% Tacsimate pH 8.0 (v/v), 20% PEG3350 (v/v)