2BXV

Dual binding mode of a novel series of DHODH inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 32 2 1
Unit cell lengths	90.652, 90.652, 123.213
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.940 - 2.150
R-factor	0.203
Rwork	0.203
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d3h
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	MOSFLM
Data scaling software	CCP4
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.940	2.280
High resolution limit [Å]	2.150	2.150
Rmerge	0.070	0.248
Number of reflections	32175
<I/σ(I)>	14.7	5.7
Completeness [%]	99.2	99
Redundancy	3.8	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	293	AMMONIUM SULPHATE, ACETATE BUFFER, GLYCEROL, DDAO, C11DAO, A771726, OROTATE, VAPOR DIFFUSION, TEMPERATURE 293K, pH 4.60