6COC

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

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	49.560, 86.720, 122.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.930
R-factor	0.1409
Rwork	0.138
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3DQZ
RMSD bond length	0.025
RMSD bond angle	2.360
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.960
High resolution limit [Å]	1.930	5.240	1.930
Rmerge	0.089	0.031	0.842
Rmeas	0.097	0.034	0.922
Rpim	0.039	0.013	0.372
Total number of observations	249117
Number of reflections	40386	2220	2002
<I/σ(I)>	6.9
Completeness [%]	99.9	99.8	100
Redundancy	6.2	6.3	6
CC(1/2)		0.999	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	292	0.1 M bis-tris, 17% PEG 3350