6J0P

Crystal structure of HypX from Aquifex aeolicus (Crystal Form I)

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	CCD
Collection date	2017-10-12
Detector	RAYONIX MX300HE
Wavelength(s)	0.9
Spacegroup name	C 2 2 21
Unit cell lengths	79.840, 124.300, 290.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.470 - 1.790
R-factor	0.1739
Rwork	0.173
R-free	0.19600
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.813
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]	42.470	1.860
High resolution limit [Å]	1.790	1.790
Rmerge	0.073	1.094
Rmeas	0.078	1.175
Rpim	0.029	0.425
Number of reflections	134916	11960
<I/σ(I)>	16.77	1.6
Completeness [%]	98.8	89.1
Redundancy	7.5	7.5
CC(1/2)	0.999	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG3350, HEPES-NaOH