4KWK

Rat cysteine dioxygenase with cysteine persulfide bound to active site iron

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-31
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 43 21 2
Unit cell lengths	57.750, 57.750, 122.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.990 - 1.950
R-factor	0.19288
Rwork	0.191
R-free	0.22194
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eln
RMSD bond length	0.009
RMSD bond angle	1.377
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.250	2.050
High resolution limit [Å]	1.950	1.950
Rmerge	0.042	0.213
Number of reflections	15914
<I/σ(I)>	67.5	17.5
Completeness [%]	99.9	99.8
Redundancy	16.1	16.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	297	Hanging drops of 1.5 microL of approximately 8 mg/mL CDO and 1.5 microL reservoir buffer were allowed to equilibrate above the reservoir buffer (24-34% (w/v) polyethylene glycol 4000, 100-250 mM ammonium acetate, 100 mM sodium citrate, 0-4 mM dithionite, 40 mM L-cysteine). Crystals grew as needles or starbursts of approximately 0.1 mm in length in one week, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 297K