5FDB

Iron free rat cysteine dioxygenase R60QC164R 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	2015-06-26
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.953700
Spacegroup name	P 43 21 2
Unit cell lengths	57.190, 57.190, 123.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.796 - 1.750
R-factor	0.1903
Rwork	0.189
R-free	0.21720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kwj
RMSD bond length	0.007
RMSD bond angle	0.793
Data reduction software	MOSFLM (7.1.0)
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.190	57.190	1.790
High resolution limit [Å]	1.750	8.750	1.750
Rmerge	0.099	0.047	0.465
Rpim	0.030	0.016	0.202
Total number of observations	244273	1991	7659
Number of reflections	21417
<I/σ(I)>	14.5	24.1	2.2
Completeness [%]	99.9	96.2	99.3
Redundancy	11.4	9	6.2
CC(1/2)	0.998	0.998	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	Hanging drops of 1 uL of 31.7 mg/mL R60QC164R CDO which had been iron reconstituted to 57% occupancy [100mM Tris-HCl, 50mM NaCl pH 8.0] and 2 uL of reservoir buffer containing crushed WT CDO seeds were allowed to equilibrate above the reservoir buffer [26% (w/v) polyethylene glycol 4000, 200 mM ammonium acetate, and 100 mM sodium citrate (pH 6.2)].