5I91

Structure of Mouse Acirecutone dioxygenase with to Ni2+ and 2-keto-4-(methylthio)-butyric 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	2015-09-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9790
Spacegroup name	P 41 21 2
Unit cell lengths	79.185, 79.185, 114.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.415 - 1.760
R-factor	0.1743
Rwork	0.173
R-free	0.19940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vr3
RMSD bond length	0.007
RMSD bond angle	1.014
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	1.820
High resolution limit [Å]	1.760	3.790	1.760
Rmerge	0.086	0.064	0.869
Number of reflections	36891
<I/σ(I)>	9.7
Completeness [%]	100.0	100	100
Redundancy	29.4	37.9	25.9

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