7NDZ

ThyX reconstituted with N5-carbinolamine flavin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-07
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 21
Unit cell lengths	55.080, 117.560, 142.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.830 - 2.700
R-factor	0.222
Rwork	0.220
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o24
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS (VERSION Jun 1, 2017 BUILT=20170601)
Data scaling software	XDS (VERSION Jun 1, 2017 BUILT=20170601)
Phasing software	PHASER (2.8.0)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.830	2.800
High resolution limit [Å]	2.700	2.700
Rmeas	0.183	1.396
Number of reflections	26019	2560
<I/σ(I)>	6.02
Completeness [%]	99.5	99.92
Redundancy	4.7
CC(1/2)	0.994	0.486

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 200 40% w/v ANAEROBY