6U1M

Resting state of rat cysteine dioxygenase R60E variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9534
Spacegroup name	P 43 21 2
Unit cell lengths	57.546, 57.546, 121.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.798 - 1.610
R-factor	0.1848
Rwork	0.183
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kwj
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.15rc1-3423)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.800	41.800	1.640
High resolution limit [Å]	1.610	8.810	1.610
Rmerge	0.130	0.037	1.515
Rmeas	0.132	0.038	1.559
Rpim	0.025	0.008	0.359
Total number of observations		4619	23008
Number of reflections	27402	226	1308
<I/σ(I)>	23	66.8	2
Completeness [%]	99.9	99.3	98.2
Redundancy	27.6	20.4	17.6
CC(1/2)	1.000	1.000	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	0.5 uL ~12 mg/mL R60E-CDO + 0.5 uL reservoir (26% w/v PEG4000, 200 mM ammonium acetate, 100 mM sodium citrate), cryo-protection: 20% w/v ethylene glycol + 80% reservoir solution