5EZW

Thiosulfate bound rat cysteine dioxygenase Y157H variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2014-10-29
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	57.750, 57.750, 122.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.115 - 1.650
R-factor	0.1726
Rwork	0.172
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kwj
RMSD bond length	0.009
RMSD bond angle	0.858
Data reduction software	MOSFLM
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.10-2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.120	26.120	1.680
High resolution limit [Å]	1.650	8.890	1.650
Rmerge	0.073	0.039	0.823
Rpim	0.015	0.008	0.247
Total number of observations	592222	4244	9950
Number of reflections	24590
<I/σ(I)>	29.7	60.3	2.4
Completeness [%]	95.7	96.9	68.3
Redundancy	24.1	19.8	11.7
CC(1/2)	1.000	0.999	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	Hanging drops of 3 microL of approximately 25 mg/mL Y157H-CDO (20mM Tris-HCl, pH 8.0) and 1 microL reservoir buffer containing seeds from WT-CDO were allowed to equilibrate above the reservoir buffer (26% (w/v) polyethylene glycol 4000, 200 mM ammonium acetate, 100 mM sodium citrate).