5IQT

WelO5 bound to Fe(II), Cl, 2-oxoglutarate, and 12-epifischerindole U

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	71.045, 83.067, 141.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.1929
Rwork	0.191
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iqs
RMSD bond length	0.005
RMSD bond angle	0.970
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	0.132	0.050	0.719
Rmeas	0.143
Rpim	0.053
Total number of observations	240313
Number of reflections	33967
<I/σ(I)>	5.2
Completeness [%]	99.9	99.5	99.2
Redundancy	7.1	5.7	6.4

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