5IQS

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

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	2014-10-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03
Spacegroup name	P 21 21 21
Unit cell lengths	70.757, 86.339, 141.312
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.1906
Rwork	0.189
R-free	0.21920
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.953
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	autoSHARP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.119	0.044	0.614
Rmeas	0.123
Rpim	0.033
Total number of observations	780989
Number of reflections	58739
<I/σ(I)>	6.2
Completeness [%]	99.3	100	96.1
Redundancy	13.3	13.8	12.4

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