4ERC

Structure of VHZ bound to metavanadate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	80
Detector technology	CCD
Collection date	2010-01-30
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	32.992, 79.970, 99.718
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.320 - 1.150
R-factor	0.129
Rwork	0.128
R-free	0.14500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.245
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	X-PLOR
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.190
High resolution limit [Å]	1.150	1.150
Rmerge	0.068	0.666
Number of reflections	94449
<I/σ(I)>	31.3	3.8
Completeness [%]	99.6	99.4
Redundancy	13.1	12.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	298	VHZ 20 mg/mL in the crystallization buffer was mixed with 50 mM solution of sodium vanadate (final vanadate concentration 10mM One uL of protein-vanadate complex was mixed with an equal volume of well solution containing 150 mM L-Malate, pH 7.0 and PEG3350 (15-20 % v/w), VAPOR DIFFUSION, temperature 298K