7NDW

ThyX-FADH2 soaked with 20 mM Formaldehyde

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	2017-11-12
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 21
Unit cell lengths	54.960, 116.780, 141.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.980 - 2.000
Rwork	0.270
R-free	0.32700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o24
RMSD bond length	0.014
RMSD bond angle	1.662
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]	44.980	2.010
High resolution limit [Å]	2.000	2.000
Rmeas	0.097	1.876
Number of reflections	61507	1231
<I/σ(I)>	8.79
Completeness [%]	98.4	85.97
Redundancy	4.6
CC(1/2)	0.998	0.389

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	PEG 200 40% w/v ANAEROBY