9OS3

Human DHODH in complex with ligand H3D2856

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980112
Spacegroup name	P 32 2 1
Unit cell lengths	90.938, 90.938, 123.703
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.600 - 2.300
R-factor	0.16934
Rwork	0.167
R-free	0.21148
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	2.086
Data reduction software	XDS
Data scaling software	pointless (1.12.10)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.640	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	26893	2594
<I/σ(I)>	7.7	1.2
Completeness [%]	100.0	100
Redundancy	20.3	20.7
CC(1/2)	0.994	0.375

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	293.15	0.1 M sodium acetate trihydrate pH 4.8, 1.8 M ammonium sulfate and 30% (v/v) glycerol