5YW4

Structure-Guided Engineering of Reductase: Efficient Attenuating Substrate Inhibition in Asymmetric Catalysis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	47.035, 52.777, 70.996
Unit cell angles	90.00, 95.05, 90.00

Refinement procedure

Resolution	37.565 - 2.047
R-factor	0.1965
Rwork	0.194
R-free	0.25840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gmo
RMSD bond length	0.008
RMSD bond angle	1.403
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.565	2.090
High resolution limit [Å]	2.040	2.040
Number of reflections	20904
<I/σ(I)>	13.2
Completeness [%]	95.3
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	0.2 M lithium sulfate monohydrate, 0.1 M Tris hydrochloride (pH 8.0), 30% (w/v) PEG 4000