4Z82

Cysteine bound rat cysteine dioxygenase C164S variant at pH 8.1

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	2014-11-24
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54187
Spacegroup name	P 43 21 2
Unit cell lengths	58.020, 58.020, 122.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.880 - 1.700
R-factor	0.1791
Rwork	0.178
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kwj
RMSD bond length	0.008
RMSD bond angle	1.102
Data reduction software	iMOSFLM (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]	23.880	23.880	1.730
High resolution limit [Å]	1.700	8.830	1.700
Rmerge	0.058	0.030	0.832
Rpim	0.017	0.009	0.248
Total number of observations	282218	2009	13606
Number of reflections	22847
<I/σ(I)>	23.6	53.6	2.3
Completeness [%]	96.7	95.2	93.1
Redundancy	12.4	9.8	11.6
CC(1/2)	0.999	1.000	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	291	Hanging drops of 2 microL of 50 mg/mL C164S-CDO (10 mM 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)