4XCA

Crystal Structure of HygX from Streptomyces hygroscopicus with nickel and 2-oxoglutarate bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.485
Spacegroup name	P 21 21 21
Unit cell lengths	53.399, 112.044, 177.803
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.713 - 2.295
R-factor	0.1808
Rwork	0.175
R-free	0.23630
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.091
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (AutoSol)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.071	0.037	0.234
Rmeas	0.081	0.043	0.262
Rpim	0.037	0.020	0.116
Total number of observations	204918
Number of reflections	46741
<I/σ(I)>	13.2
Completeness [%]	96.1	93.9	97.8
Redundancy	4.4	4.2	4.4
CC(1/2)		0.997	0.979

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100 mM MES, 50 mM CsCl, 30% Jeffamine M-600. Sample was pre-incubated with 3 mM 2-oxoglutarate for 30 minutes.
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100 mM MES, 50 mM CsCl, 30% Jeffamine M-600. Sample was pre-incubated with 3 mM 2-oxoglutarate for 30 minutes.