4UBG

Resting state of rat cysteine dioxygenase C93G variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	93
Detector technology	CCD
Collection date	2013-03-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953700
Spacegroup name	P 43 21 2
Unit cell lengths	57.840, 57.840, 122.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.100 - 1.900
Rwork	0.202
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kwj
Data reduction software	MOSFLM (7.1.0)
Data scaling software	Aimless (0.3.5)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.320	52.320	1.860
High resolution limit [Å]	1.820	9.090	1.820
Rmerge	0.127	0.031	1.246
Rpim	0.036	0.010	0.359
Total number of observations	232626	1976	14581
Number of reflections	17317
<I/σ(I)>	16.8	42.8	1.9
Completeness [%]	88.3	99	100
Redundancy	13.4	9.4	12.9
CC(1/2)	0.999	0.999	0.819

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	291	Hanging drops of 1.5 microL of approximately 7 mg/mL C93G-CDO (10mM sodiumphosphate, 20mM NaCl pH 7.5) and 0.6 microL wt-CDO seeds in their own growth solution (25% (w/v) polyethylene glycol 1500, 13mM succinate, 44mM sodiumphosphate, 44mM glycine) and 1.5 microL reservoir buffer were allowed to equilibrate above the reservoir buffer (26% (w/v) polyethylene glycol 4000, 200 mM ammonium acetate, 100 mM sodium citrate).