7QLQ

CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT N151G, L259V COMPLEXED WITH FE, NAD, AND DIMETHOXYPHENYL ACETAMIDE

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	61.291, 85.455, 137.226
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.020 - 2.600
Rwork	0.187
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rrm
RMSD bond length	0.004
RMSD bond angle	1.274
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.020	2.720
High resolution limit [Å]	2.600	2.600
Rpim	0.082	0.739
Number of reflections	22909	2734
<I/σ(I)>	8.3	2.1
Completeness [%]	100.0
Redundancy	13.8
CC(1/2)	0.995	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295.15	0.1 M Bis-tris pH 5.5; 20 % (w/v) PEG 6000; 0.2 M NaF