9DA1

Crystal structure of human DNPH1 bound to inhibitor 1a

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92
Spacegroup name	C 2 2 21
Unit cell lengths	60.761, 64.833, 128.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.820 - 1.470
R-factor	0.1545
Rwork	0.153
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.182
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]	22.820	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.083	0.776
Rmeas	0.088	0.820
Rpim	0.028	0.261
Total number of observations	404482	18516
Number of reflections	43023	1960
<I/σ(I)>	14.8	3.2
Completeness [%]	99.7
Redundancy	9.4	9.4
CC(1/2)	0.998	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	292	25.1% (w/v) PEG 3350, 2.73% (v/v) Methanol and Sodium Acetate