6B8S

Crystal Structure of Dihydroorotate Dehydrogenase from Helicobacter pylori with bound FMN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	49.440, 69.080, 100.100
Unit cell angles	90.00, 98.06, 90.00

Refinement procedure

Resolution	48.952 - 2.250
R-factor	0.1851
Rwork	0.182
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f76
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.952	48.952	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.043	0.026	0.562
Rmeas	0.051	0.032	0.654
Total number of observations	120853
Number of reflections	31777	369	2330
<I/σ(I)>	17.87	42.94	2.42
Completeness [%]	99.7	97.1	100
Redundancy	3.803	3.393	3.833
CC(1/2)	0.999	0.998	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	HepyC.00487.a.B1.PW38289 at 18.5 mg/ml was mixed 1:1 with MCSG1(d3): 0.2 M magnesium chloride, 0.1 M Tris:HCl, pH=8.5, 30% (v/v) PEG-400 . Tray: 293601d3, puck: xyo1-6.