6H1M

Neutron structure of Lactobacillus brevis alcohol dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Source details	FRM II BEAMLINE BIODIFF
Synchrotron site	FRM II
Beamline	BIODIFF
Temperature [K]	293.15
Detector technology	IMAGE PLATE
Collection date	2018-06-01
Detector	MAATEL BIODIFF
Wavelength(s)	2.675
Spacegroup name	I 2 2 2
Unit cell lengths	56.508, 84.572, 115.419
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.759 - 2.150
R-factor	0.221
Rwork	0.218
R-free	0.24930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h07
RMSD bond length	0.061
RMSD bond angle	2.828
Data reduction software	HKL-2000 (v705b)
Data scaling software	HKL-2000 (v705b)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.760	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.155	0.368
Rmeas	0.192	0.466
Rpim	0.111	0.282
Number of reflections	14121	995
<I/σ(I)>	5.14	2.24
Completeness [%]	91.6	79.01
Redundancy	2.6	2.2
CC(1/2)	0.995	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	PEG 550 MME, Magnesium chloride, HEPES