5EFU

Resting state of rat cysteine dioxygenase H155Q 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	2015-06-15
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.953700
Spacegroup name	P 43 21 2
Unit cell lengths	57.610, 57.610, 119.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.805 - 2.800
R-factor	0.1845
Rwork	0.182
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kwj
RMSD bond length	0.014
RMSD bond angle	1.066
Data reduction software	MOSFLM (7.1.0)
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.610	57.610	2.990
High resolution limit [Å]	2.800	7.920	2.800
Rmerge	0.111	0.040	0.425
Rpim	0.047	0.018	0.176
Total number of observations	35296	1478	6492
Number of reflections	5403
<I/σ(I)>	14.1	24.4	4.6
Completeness [%]	99.9	98.4	100
Redundancy	6.5	5.3	6.8
CC(1/2)	0.987	0.998	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	Hanging drops of 2.5 microL of approximately 25 mg/mL H155Q-CDO (10 mM sodiumphosphate, 20 mM NaCl pH 7.5) and 2.5 microL reservoir buffer containg H155Q-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).