6MYW

Gluconobacter Ene-Reductase (GluER) mutant - T36A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	99.475, 45.154, 163.744
Unit cell angles	90.00, 107.67, 90.00

Refinement procedure

Resolution	29.280 - 1.157
R-factor	0.12426
Rwork	0.123
R-free	0.14550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wjs
RMSD bond length	0.015
RMSD bond angle	1.978
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHENIX (1.13-2998)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	156.000	1.180
High resolution limit [Å]	1.157	1.157
Rmerge	0.060	0.614
Rmeas	0.066	0.675
Rpim	0.026	0.276
Number of reflections	458784	19128
<I/σ(I)>	13.3	2.5
Completeness [%]	95.2	81
Redundancy	6.6	5.7
CC(1/2)	0.999	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	100 MM SODIUM ACETATE MONOHYDRATE PH 4.6, 150 MM AMMONIUM SULFATE, 25% (W/V) PEG 4000