6FMD

Targeting myeloid differentiation using potent human dihydroorotate dehydrogenase (hDHODH) inhibitors based on 2-hydroxypyrazolo[1,5-a]pyridine scaffold

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97242
Spacegroup name	P 32 2 1
Unit cell lengths	90.441, 90.441, 122.446
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.320 - 1.580
R-factor	0.138
Rwork	0.137
R-free	0.15970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mut
RMSD bond length	0.014
RMSD bond angle	1.647
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.324	25.534	1.670
High resolution limit [Å]	1.580	5.000	1.580
Rmerge		0.026	0.740
Rmeas	0.080	0.029	0.835
Rpim	0.036	0.013	0.380
Number of reflections	79465	2684	11495
<I/σ(I)>	11	21	1
Completeness [%]	99.6	98.2	99.7
Redundancy	4.6	4.5	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	293	0.2M KBr, 0.2M KSCN, 0.1M NaAc pH 5.2, 25% PEG 400, 2% PGA-LM