5I93

Structure of Mouse Acireductone dioxygenase with Ni2+ and 2-ketopentanoic acid in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9790
Spacegroup name	P 41 21 2
Unit cell lengths	79.025, 79.025, 115.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.678 - 2.236
R-factor	0.1833
Rwork	0.180
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vr3
RMSD bond length	0.007
RMSD bond angle	0.953
Data scaling software	SCALEPACK (v705b)
Phasing software	PHASER (v1.9)
Refinement software	PHENIX (v1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.310
High resolution limit [Å]	2.230	4.800	2.230
Rmerge	0.080	0.047	0.311
Rmeas	0.081
Rpim	0.016
Total number of observations	469102
Number of reflections	18013
<I/σ(I)>	13.9
Completeness [%]	96.3	99.5	75.2
Redundancy	26	25.2	17.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	5.0% Glycerol, 19.0% iso-Propanol, 19.0% PEG-4000, 0.1M Citrate pH 5.6