5IQV

WelO5 bound to Fe, Cl, 2-oxoglutarate, 12-epifischerindole U, and nitric oxide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03
Spacegroup name	P 21 21 21
Unit cell lengths	70.729, 84.576, 142.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.2036
Rwork	0.202
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iqs
RMSD bond length	0.005
RMSD bond angle	1.003
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.122	0.032	0.971
Number of reflections	35084
<I/σ(I)>	6.1
Completeness [%]	100.0	99.7	100
Redundancy	7.4	6.7	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350, 0.1 M Bis-tris pH 5.5, 0.1 M sodium acetate pH 4.5