9DA4

Crystal structure of human DNPH1 bound to inhibitor 2b

This is a non-PDB format compatible entry.

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	2023-12-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	P 61 2 2
Unit cell lengths	83.304, 83.304, 80.587
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.270 - 1.730
R-factor	0.1863
Rwork	0.184
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.956
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.270	1.770
High resolution limit [Å]	1.730	1.730
Rmerge	0.101	0.828
Rmeas	0.104	0.849
Rpim	0.022	0.186
Total number of observations	388195	19254
Number of reflections	17730	951
<I/σ(I)>	19.1	3.9
Completeness [%]	100.0
Redundancy	21.9	20.2
CC(1/2)	0.998	0.938

Crystallization Conditions

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