9DA5

Crystal structure of human DNPH1 bound to inhibitor 2c

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	2024-01-31
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	C 2 2 21
Unit cell lengths	60.639, 64.999, 128.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.780 - 2.820
R-factor	0.2002
Rwork	0.197
R-free	0.27360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.226
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.780	2.970
High resolution limit [Å]	2.820	2.820
Rmerge	0.150	1.019
Rmeas	0.253	1.088
Rpim	0.085	0.376
Total number of observations	53751	7403
Number of reflections	6432	922
<I/σ(I)>	7.3	2.5
Completeness [%]	99.7
Redundancy	8.4	8
CC(1/2)	0.991	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	292	20% (w/v) PEG 3350 and 8% (v/v) Tacsimate