9RG8

Crystal structure of DNPH1 bound by compound 1.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-21
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.95373
Spacegroup name	P 61 2 2
Unit cell lengths	52.394, 52.394, 361.382
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.770 - 2.070
R-factor	0.2446
Rwork	0.242
R-free	0.29930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.890
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.230	2.110
High resolution limit [Å]	2.070	2.070
Number of reflections	19420	928
<I/σ(I)>	11.5
Completeness [%]	100.0
Redundancy	27.9
CC(1/2)	0.999	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20 % PEG3350, 5 % ethanol, 0.1 M MgCl2, 0.1 M PCTP pH 8.5