4YYO

Resting state of rat cysteine dioxygenase C164S 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	2014-11-23
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54187
Spacegroup name	P 43 21 2
Unit cell lengths	57.800, 57.800, 123.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.085 - 1.770
R-factor	0.1769
Rwork	0.175
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kwj
RMSD bond length	0.008
RMSD bond angle	1.079
Data reduction software	MOSFLM (7.1.0)
Data scaling software	d*TREK
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9-1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.090	21.090	1.810
High resolution limit [Å]	1.770	8.850	1.770
Rmerge	0.088	0.049	0.321
Rpim	0.034	0.020	0.121
Total number of observations	165219	1324	9825
Number of reflections	39258
<I/σ(I)>	12.2	25.6	2.5
Completeness [%]	99.9	93.4	100
Redundancy	7.8	6.4	7.9
CC(1/2)	0.996	0.997	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	Hanging drops of 2 microL of 50 mg/mL C164S-CDO (10mM sodium phosphate, 20 mM NaCl, pH 7.5) and 2 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)