9CCC

Crystal structure of human dihydroorotate dehydrogenase with new alkyne ligand

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-02
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.977180
Spacegroup name	P 32 2 1
Unit cell lengths	91.042, 91.042, 122.616
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.400 - 2.000
R-factor	0.2413
Rwork	0.240
R-free	0.27320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.302
Data reduction software	XDS (Jan 10, 2022 BUILT=20220220)
Data scaling software	Aimless (Version 0.7.9)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	40306	2945
<I/σ(I)>	8.41	1.7
Completeness [%]	99.9	84.13
Redundancy	14.2
CC(1/2)	0.984	0.321

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	294.15	0.1 M sodium acetate trihydrate pH 4.8 2 M ammonium sulfate 30% (v/v) glycerol