4UBH

Resting state of rat cysteine dioxygenase Y157F variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	93
Detector technology	CCD
Collection date	2014-05-03
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.953700
Spacegroup name	P 43 21 2
Unit cell lengths	57.790, 57.790, 121.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.840 - 1.810
R-factor	0.1922
Rwork	0.190
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kwj
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	MOSFLM
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.840	25.840	1.850
High resolution limit [Å]	1.810	8.870	1.810
Rmerge	0.464	0.069	0.359
Rpim	0.062	0.011	0.478
Total number of observations	1091338	8355	66549
Number of reflections	35952
<I/σ(I)>	13.7	46.2	1.8
Completeness [%]	100.0	96.6	100
Redundancy	55.6	39	56.8
CC(1/2)	0.997	1.000	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	291	Hanging drops of 2.5 microL of approximately 24 mg/mL Y157F-CDO (20mM Tris-Cl pH 8.0) and 2.5 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).