5I8S

Structure of Mouse Acireductone dioxygenase with Ni2+ ion and pentanoic acid in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 41 21 2
Unit cell lengths	79.090, 79.090, 115.355
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.151 - 1.890
R-factor	0.174
Rwork	0.173
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vr3
RMSD bond length	0.007
RMSD bond angle	0.967
Data reduction software	HKL-2000 (c705b)
Data scaling software	HKL-2000 (v705b)
Phasing software	PHENIX (v1.9)
Refinement software	PHENIX (v1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.960
High resolution limit [Å]	1.890	4.070	1.890
Rmerge	0.096	0.049	0.763
Number of reflections	29822
<I/σ(I)>	27.09
Completeness [%]	99.3	99.4	100
Redundancy	26	25.6	25.3

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.