6GDE

DIHYDROOROTASE FROM AQUIFEX AEOLICUS STANDARD (P,T)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	298
Detector technology	CCD
Collection date	2018-04-14
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97996
Spacegroup name	C 2 2 21
Unit cell lengths	91.229, 177.557, 66.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.660 - 2.450
R-factor	0.17743
Rwork	0.177
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1xrf
RMSD bond length	0.009
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.660	2.550
High resolution limit [Å]	2.450	2.450
Rmerge	0.125	0.729
Rmeas	0.145
Rpim	0.055	0.428
Number of reflections	14798	1705
<I/σ(I)>	7.8	2.1
Completeness [%]	73.1	75.6
Redundancy	6.4	5.9
CC(1/2)	0.991	0.571

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	ETHANOL 12%, PEG 400 4%, ACETATE, PH 4.6. DROP: 6 ML/G PROT. + RESERVOIR. CRISTALLIZATION IN MITEGEN PLATES FOR IN-SITU RECORDINGS