6GDD

DIHYDROOROTASE FROM AQUIFEX AEOLICUS UNDER 1200 BAR OF HYDROSTATIC PRESSURE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID27
Synchrotron site	ESRF
Beamline	ID27
Temperature [K]	298
Detector technology	CCD
Collection date	2016-05-22
Detector	MARRESEARCH
Wavelength(s)	0.3738
Spacegroup name	C 2 2 21
Unit cell lengths	90.651, 176.148, 65.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.300 - 2.600
R-factor	0.15063
Rwork	0.151
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1xrf
RMSD bond length	0.011
RMSD bond angle	1.237
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]	45.330	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.157	1.170
Rpim	0.062	0.460
Number of reflections	20901	3014
<I/σ(I)>	8.8	1.9
Completeness [%]	99.6	99
Redundancy	7.1	7.1
CC(1/2)	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	ETHANOL (12%), PEG 400 (4%), ACETATE BUFFER (0.1M). PROTEIN 6 MG/ML