6COF

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

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	2016-10-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	49.844, 87.090, 123.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.520
R-factor	0.1596
Rwork	0.158
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3DQZ
RMSD bond length	0.034
RMSD bond angle	2.849
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	1.550
High resolution limit [Å]	1.520	4.130	1.520
Rmerge	0.069	0.043	0.837
Rmeas	0.076	0.048	0.928
Rpim	0.032	0.020	0.393
Number of reflections	82355	4356	4011
<I/σ(I)>	6.4
Completeness [%]	99.0	97.4	99
Redundancy	5.3	5.3	5.2
CC(1/2)		0.998	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	292	0.1 M bis-tris, 17% PEG 3350