6J1I

Crystal structure of HypX from Aquifex aeolicus, A392F-I419F variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	I 2 2 2
Unit cell lengths	72.701, 139.639, 167.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.850 - 2.290
Rwork	0.176
R-free	0.21140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6j0p
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.290	2.290
Rmerge	0.045	0.548
Rmeas	0.049	0.595
Rpim	0.019	0.230
Number of reflections	38512	3659
<I/σ(I)>	20.13	2.2
Completeness [%]	99.5	95.7
Redundancy	6.6	6.5
CC(1/2)	0.999	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	16% PEG4000, 20% 2-propanol, 8% glycerol