6I23

Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	104.563, 104.563, 68.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	90.550 - 2.000
R-factor	0.18917
Rwork	0.187
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a8b
RMSD bond length	0.014
RMSD bond angle	1.717
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.550	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.070	1.451
Rmeas	0.073	1.521
Number of reflections	30564	2235
<I/σ(I)>	18.2	1.8
Completeness [%]	99.7	99.7
Redundancy	11.1	11.2
CC(1/2)	0.999	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Na citrate, 0.3 M NH4 chloride, 15-20% PEG 2000