6COB

AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,F179L,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	49.982, 87.110, 123.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.820
R-factor	0.1533
Rwork	0.152
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3DQZ
RMSD bond length	0.028
RMSD bond angle	2.443
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.820	4.940	1.820
Rmerge	0.113	0.048	0.985
Rmeas	0.117	0.052
Rpim	0.042	0.018	0.374
Total number of observations	387194
Number of reflections	48970	2665	2425
<I/σ(I)>	5.7
Completeness [%]	99.9	99.7	99.8
Redundancy	7.9	7.7	7.7
CC(1/2)		0.998	0.734

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	292	0.1 M bis-tris, 17% PEG 3350