9S0O

Crystal structure of DNPH1 bound by compound 6

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	2023-03-20
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97622
Spacegroup name	P 21 21 2
Unit cell lengths	89.436, 54.750, 57.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.710 - 1.514
R-factor	0.2074
Rwork	0.205
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.930
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]	57.388	1.677
High resolution limit [Å]	1.514	1.514
Number of reflections	29051	1453
<I/σ(I)>	11
Completeness [%]	95.1
Redundancy	6.8
CC(1/2)	0.999	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20 % 2-propanol, 0.2 M sodium citrate, 0.1 M PCTP pH 6.5