9DEX

Crystal structure of human peroxiredoxin 1 in complex with inhibitor WF-097

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-14
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	67.315, 78.799, 83.071
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.570 - 2.300
R-factor	0.16325
Rwork	0.162
R-free	0.19236
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.559
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0349)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.144	0.560
Rmeas	0.155	0.664
Rpim	0.066	0.350
Number of reflections	20042	844
<I/σ(I)>	12.9	2.6
Completeness [%]	99.3
Redundancy	5.4	3.1
CC(1/2)		0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	291	0.1 M HEPES pH 7.3, 1.8 M Ammonium Sulfate, 2% (v/v) PEG 1000