4YNI

Iron free succinate bound rat cysteine dioxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2013-12-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54187
Spacegroup name	P 43 21 2
Unit cell lengths	57.690, 57.690, 121.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.890 - 2.404
R-factor	0.1776
Rwork	0.175
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kwj
RMSD bond length	0.010
RMSD bond angle	1.068
Data reduction software	MOSFLM (7.1.0)
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]	41.890	41.890	2.490
High resolution limit [Å]	2.400	9.000	2.400
Rmerge	0.134	0.061	0.756
Rpim	0.044	0.022	0.275
Total number of observations	85493	1639	7266
Number of reflections	15515
<I/σ(I)>	11.5	17.1	3.6
Completeness [%]	100.0	99.5	100
Redundancy	10	7.6	8.6
CC(1/2)	0.996	0.995	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	291	Hanging drops of 1 microL of 15 mg/mL WT-CDO (10mM sodiumphosphate, 20mM NaCl pH 7.5) and 3 microL reservoir buffer were allowed to equilibrate above the reservoir buffer (25% (w/v) polyethylene glycol 1500, 13 mM succinate, 44 mM mono sodium phosphate, 44 mM glycine) and 0.6 microL WT-CDO seeds (grown in the reservoir buffer)