9NDR

The 1.22 Angstrom crystal structure of galactose oxidase variant with genetically incorporated F2-Tyr495

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	2020-01-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	97.148, 88.913, 85.845
Unit cell angles	90.00, 117.97, 90.00

Refinement procedure

Resolution	48.280 - 1.220
R-factor	0.16
Rwork	0.160
R-free	0.17100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.856
Data reduction software	DENZO
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207-000))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.250
High resolution limit [Å]	1.220	3.010	1.220
Rmerge	0.138	0.119	0.502
Rmeas	0.157	0.136	0.569
Rpim	0.075	0.065	0.265
Total number of observations	856627
Number of reflections	187963	12821	12553
<I/σ(I)>	5.6
Completeness [%]	98.4	99.2	98.8
Redundancy	4.6	4.8	4.5
CC(1/2)	0.967	0.964	0.768

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