6SMZ

Crystal structure of SLA Reductase YihU from E. Coli in complex with NADH

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	2018-07-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	72.512, 113.743, 142.708
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.950 - 1.750
R-factor	0.1778
Rwork	0.177
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sm7
RMSD bond length	0.010
RMSD bond angle	1.592
Data reduction software	xia2
Data scaling software	Aimless (5.8.0253)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.950	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.057	0.473
Rmeas	0.061	0.504
Rpim	0.021	0.172
Total number of observations	976872
Number of reflections	119505	5864
<I/σ(I)>	18.8
Completeness [%]	100.0	100
Redundancy	8.2	8.3
CC(1/2)	0.998	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	YihU was co-crystallized with 5 mM NADH using 0.2 M Ammonium acetate, 0.1 M Bis-Tris pH 6.5, 25% w/v PEG 3,350 as precipitant.