7R3D

CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT N151G, L259V COMPLEXED WITH FE, NADH, AND GLYCEROL (Absence of Nicotinamide ring)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 1 21 1
Unit cell lengths	62.960, 95.110, 69.360
Unit cell angles	90.00, 116.48, 90.00

Refinement procedure

Resolution	48.530 - 1.400
Rwork	0.156
R-free	0.17940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rrm
RMSD bond length	0.007
RMSD bond angle	1.398
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.530	1.420
High resolution limit [Å]	1.400	1.400
Rpim	0.038	0.405
Number of reflections	141933	6998
<I/σ(I)>	10.9	2.2
Completeness [%]	99.0	99
Redundancy	3.12	2.86
CC(1/2)	0.997	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295.15	0.1M Bistris pH 5.5; 25% Polyethylene glycol 8000; 0.2M ammonium formate 9.25 mg/ml dissolved in 20mM Tris-HCl, pH7.5 that was supplemented with 0.5mM Fe and 10mM NADH and incubated for 10 min at room temperature.