4IER

Cys-persulfenate bound Cysteine Dioxygenase at pH 5.5 in the presence of Cys

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 43 21 2
Unit cell lengths	57.600, 57.600, 122.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.729 - 1.450
R-factor	0.1426
Rwork	0.137
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.252
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX (1.8_1069)
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall
Low resolution limit [Å]	42.000
High resolution limit [Å]	1.450
Number of reflections	33402
Completeness [%]	88.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	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., pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K