8D4W

Asymmetric ene-reduction of alpha,beta-unsaturated compounds using MSMEG_2850

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	I 41 3 2
Unit cell lengths	128.809, 128.809, 128.809
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.540 - 1.350
R-factor	0.1891
Rwork	0.188
R-free	0.20250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y9i
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.540	45.540	1.370
High resolution limit [Å]	1.350	7.400	1.350
Rmerge	0.135	0.042	9.990
Total number of observations	3067306
Number of reflections	40092	306	1953
<I/σ(I)>	23.8
Completeness [%]	100.0	99.7	100
Redundancy	76.5	59.7	79
CC(1/2)	1.000	0.999	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1.3 M potassium phosphate, 0.7 M sodium phosphate