6COI

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-08
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	49.917, 86.943, 122.982
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.024
R-factor	0.193
Rwork	0.190
R-free	0.25770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3DQZ
RMSD bond length	0.023
RMSD bond angle	2.195
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	2.070
High resolution limit [Å]	2.024	5.510	2.030
Rmerge	0.084	0.045	0.657
Rmeas	0.095	0.049	0.755
Rpim	0.043	0.019	0.363
Number of reflections	35084	1946	1752
<I/σ(I)>	7.5
Completeness [%]	98.4	99.1	100
Redundancy	4.4	6.5	4.1
CC(1/2)		0.999	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	292	0.1 M bis-tris, 18% PEG 3350