3ELN

A Putative Fe2+-bound Persulfenate Intermediate in Cysteine Dioxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-24
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9801
Spacegroup name	P 43 21 2
Unit cell lengths	57.523, 57.523, 122.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.680 - 1.420
R-factor	0.13545
Rwork	0.133
R-free	0.17662
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	1.605
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.450
High resolution limit [Å]	1.420	1.420
Number of reflections	39648
Completeness [%]	100.0	99.97

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	Purified enzyme was concentrated to ~8 mg/mL and then added into a crystallization screen containing 0.1 M tri-sodium citrate pH=5.6, 24-34% PEG 4K, and 0.1-0.25 M ammonium acetate. 1.5L of protein solution was added to each well and mixed with an equivalent volume of reservoir solution., VAPOR DIFFUSION, SITTING DROP, temperature 298K