5D9C

Luciferin-regenerating enzyme solved by SIRAS using XFEL (refined against Hg derivative data)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL3
Synchrotron site	SACLA
Beamline	BL3
Temperature [K]	293
Detector technology	CCD
Collection date	2014-05-15
Detector	MPCCD
Wavelength(s)	0.984
Spacegroup name	P 21 21 21
Unit cell lengths	48.100, 77.500, 84.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.712 - 1.600
R-factor	0.2034
Rwork	0.202
R-free	0.23540
Structure solution method	SIRAS
RMSD bond length	0.014
RMSD bond angle	1.452
Data reduction software	CrystFEL
Phasing software	SHELXDE
Refinement software	PHENIX (1.9_1690)

Data quality characteristics

	Overall
Low resolution limit [Å]	25.000
High resolution limit [Å]	1.600
Number of reflections	80855
<I/σ(I)>	1.82
Completeness [%]	100.0
Redundancy	106.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	293	mixing purified LRE solution (27 mg/mL LRE, 10 mM HEPES pH 7.5, 0.1 M NaCl, 10% glycerol) and precipitant solution (35% PEG3350, 10% MPD, 0.1 M HEPES pH 7.5, 0.2 M MgCl2) at ratios between 1:2 and 1:1.6