9DA6

Crystal structure of human DNPH1 bound to inhibitor 3a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	C 2 2 21
Unit cell lengths	62.749, 63.925, 127.407
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.560 - 1.350
R-factor	0.1605
Rwork	0.160
R-free	0.17760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.169
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.560	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.041	0.757
Rmeas	0.043	0.802
Rpim	0.014	0.262
Total number of observations	533085	25161
Number of reflections	56772	2757
<I/σ(I)>	22.7	2.9
Completeness [%]	99.9
Redundancy	9.4	9.1
CC(1/2)	1.000	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	292	25% (w/v) PEG 3350, 0.2 M Sodium chloride and 0.1 M Bis-Tris