6COE

AtHNL enantioselectivity mutant At-A9-H7 Apo Y13C,Y121L,P126F,L128W,C131T,F179L,A209I with benzaldehyde, MANDELIC ACID NITRILE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	50.024, 87.231, 123.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.844
R-factor	0.1563
Rwork	0.154
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3DQZ
RMSD bond length	0.026
RMSD bond angle	2.259
Data reduction software	DENZO
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.844	5.020	1.844
Rmerge	0.072	0.047	0.422
Rmeas	0.083	0.054	0.509
Rpim	0.042	0.025	0.278
Number of reflections	45246	2506	2103
<I/σ(I)>	7.8
Completeness [%]	95.7	97.3	91.6
Redundancy	3.5	3.8	2.8
CC(1/2)		0.993	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	292	0.1 M bis-tris, 16% PEG 3350