9IA6

Crystal structure of DNPH1 bound by compound 3.

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	2023-02-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	48.113, 48.506, 253.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	126.550 - 2.209
R-factor	0.2334
Rwork	0.231
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.840
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	126.550	2.380
High resolution limit [Å]	2.210	2.210
Number of reflections	22297	1115
<I/σ(I)>	9.7
Completeness [%]	91.4
Redundancy	13.3
CC(1/2)	0.996	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25 % PEG3350, 0.2 M MgCl2, 0.1 M Bis-Tris pH 5.5