5GX4

Luciferin-regenerating enzyme collected with serial synchrotron rotational crystallography with accumulated dose of 14 MGy (12th measurement)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9839
Spacegroup name	P 21 21 21
Unit cell lengths	47.510, 76.962, 84.433
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.216 - 1.600
R-factor	0.1802
Rwork	0.180
R-free	0.19210
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5gtq
RMSD bond length	0.006
RMSD bond angle	0.853
Phasing software	PHENIX (1.10.1_2155)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.664
High resolution limit [Å]	1.600	3.328	1.600
Total number of observations	2851956
Number of reflections	79032
<I/σ(I)>	6.422732	15.43	1.38
Completeness [%]	100.0	100	100
Redundancy	36.0861	37.8	32.5
CC(1/2)	0.992	0.991	0.466

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	293	150 uL of purified LRE solution (30 mg/ml LRE, 10 mM HEPES(pH7.5), 100 mM NaCl, 10 %(v/v) glycerol) was mixed with 240 uL of precipitant solution (31.3 %(w/v) PEG3350, 0.1 M HEPES(pH7.5), 10 %(v/v) MPD, 0.2 M MgCl2) and 15 uL of seed-crystal solution (31.3 %(w/v) PEG3350, 0.1 M HEPES(pH7.5), 10 %(v/v) MPD, 0.2 M MgCl2, 0.1 M NaCl, 5 %(v/v) glycerol)