6OXJ

X-ray crystal structure of Y140F FtmOx1 bound to Fe(II)

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	PIXEL
Collection date	2018-03-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	73.884, 78.069, 91.444
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.370 - 1.550
R-factor	0.2139
Rwork	0.212
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ZON
RMSD bond length	0.004
RMSD bond angle	1.074
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.040	0.021	0.417
Rmeas	0.046	0.023	0.485
Rpim	0.021	0.010	0.241
Total number of observations	322599
Number of reflections	75233	4106	3743
<I/σ(I)>	11.5
Completeness [%]	96.5	98.2	97.5
Redundancy	4.3	5.4	3.7
CC(1/2)		0.999	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	293	PEG4000, magnesium chloride, Tris-HCl