5GTQ

Luciferin-regenerating enzyme at cryogenic temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-17
Detector	RAYONIX MX-225
Wavelength(s)	0.9839
Spacegroup name	P 21 21 21
Unit cell lengths	47.275, 76.696, 83.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.831 - 1.130
R-factor	0.1195
Rwork	0.119
R-free	0.13890
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5d9c
RMSD bond length	0.006
RMSD bond angle	0.995
Data reduction software	XDS
Data scaling software	XDS (January 10, 2014)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.831	36.831	1.200
High resolution limit [Å]	1.130	3.380	1.130
Rmerge	0.037	0.018	0.256
Number of reflections	216478
<I/σ(I)>	18.27	56.12	3.39
Completeness [%]	98.0	99.3	89.9
Redundancy	3.53
CC(1/2)	0.999	0.999	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	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 (28.4% PEG3350, 10% MPD, 0.1 M MOPS pH 7.0, 0.2 M MgCl2) at 1:1 ratio