6B9T

Crystal structure of MPnS with substrate 2-hydroxyethylphosphonate (2-HEP) and Fe(II) bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	70.850, 351.250, 76.870
Unit cell angles	90.00, 103.36, 90.00

Refinement procedure

Resolution	46.099 - 2.350
R-factor	0.1927
Rwork	0.190
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.627
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	100.000
High resolution limit [Å]	2.350
Rmeas	0.104
Rpim	0.004
Number of reflections	135649
<I/σ(I)>	15.2
Completeness [%]	89.8
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	220 mM ammonium chloride, 21% (w/v) PEG 3350, 4 mM 2-hydroxyethylphosphonate, soaked in 220 mM ammonium formate, 21% (w/v) PEG 3350, 2 mM iron(II) chloride, 2.5 mM 2-hydroxyethylphosphonate