6XLS

The 1.80 Angstrom crystal structure of galactose oxidase variant with genetically incorporated F2-Tyr272

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	97.228, 89.162, 86.159
Unit cell angles	90.00, 117.94, 90.00

Refinement procedure

Resolution	41.619 - 1.797
R-factor	0.1489
Rwork	0.148
R-free	0.18350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gog
RMSD bond length	0.007
RMSD bond angle	1.066
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (1GOG)
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.840
High resolution limit [Å]	1.797	4.440	1.800
Rmerge	0.125	0.096	0.830
Rmeas	0.144	0.111	0.979
Rpim	0.071	0.054	0.509
Number of reflections	59316	4059	3897
<I/σ(I)>	5.5
Completeness [%]	98.4	98.9	97.7
Redundancy	3.8	3.9	3.5
CC(1/2)		0.982	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	10% PEG 6000, 0.1 M CaCl2, 5% glycerol, 10 mM N-Acetylglucosamine and 50 mM acetic acid