5D9B

Luciferin-regenerating enzyme solved by SIRAS using XFEL (refined against native 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	2014-02-13
Detector	MPCCD
Wavelength(s)	0.981
Spacegroup name	P 21 21 21
Unit cell lengths	48.210, 77.590, 84.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.998 - 1.500
R-factor	0.1864
Rwork	0.184
R-free	0.23180
Structure solution method	SIRAS
RMSD bond length	0.011
RMSD bond angle	1.346
Data reduction software	CrystFEL
Phasing software	SHELXDE
Refinement software	PHENIX (1.9_1690)

Data quality characteristics

	Overall
Low resolution limit [Å]	10.000
High resolution limit [Å]	1.500
Number of reflections	51698
<I/σ(I)>	2.56
Completeness [%]	100.0
Redundancy	222.2

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