6SDM

NADH-dependent variant of TBADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	79.123, 123.946, 169.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.680 - 2.850
R-factor	0.1774
Rwork	0.174
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ykf
RMSD bond length	0.009
RMSD bond angle	1.061
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.680	2.952
High resolution limit [Å]	2.850	2.850
Rmerge	0.192	1.671
Number of reflections	39642	3923
<I/σ(I)>	6.92	1.11
Completeness [%]	99.9	99.62
Redundancy	6.5
CC(1/2)	0.991	0.554

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	298	20% w/v PEG 3K, sodium citrate pH 5.5