4YSF

Resting state of rat cysteine dioxygenase H155N 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	2014-10-03
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.953700
Spacegroup name	P 43 21 2
Unit cell lengths	57.306, 57.306, 121.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.745 - 1.940
R-factor	0.1674
Rwork	0.165
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kwj
RMSD bond length	0.009
RMSD bond angle	1.074
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9-1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.750	41.750	1.990
High resolution limit [Å]	1.940	8.660	1.940
Rmerge	0.104	0.023	0.800
Rpim	0.028	0.007	0.219
Total number of observations	222857	2300	16237
Number of reflections	15885
<I/σ(I)>	26.2	95.6	3.9
Completeness [%]	100.0	99.2	99.5
Redundancy	14	9.9	14.1
CC(1/2)	0.999	1.000	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	Hanging drops of 2.5 microL of approximately 24 mg/mL H155N-CDO (10 mM sodiumphosphate, 20 mM NaCl pH 7.5) and 2.5 microL reservoir buffer containg H155N-CDO crushed seeds were allowed to equilibrate above the reservoir buffer (26% (w/v) polyethylene glycol 4000, 200 mM ammonium acetate, 100 mM sodium citrate).