6COH

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	50.277, 87.463, 123.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.367
R-factor	0.1547
Rwork	0.152
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3DQZ
RMSD bond length	0.020
RMSD bond angle	2.012
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.400
High resolution limit [Å]	2.367	6.400	2.367
Rmerge	0.149	0.078	0.679
Rmeas	0.163	0.087	0.739
Rpim	0.066	0.036	0.288
Number of reflections	22909	1276	1129
<I/σ(I)>	3.6
Completeness [%]	99.9	99.6	100
Redundancy	6.1	5.5	6.3
CC(1/2)		0.990	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	292	0.1 M bis-tris, 20% PEG 3350