6XLR

The 1.23 Angstrom crystal structure of galactose oxidase variant with genetically incorporated Cl2-Tyr272

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-08-14
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97919
Spacegroup name	C 1 2 1
Unit cell lengths	97.204, 88.977, 85.967
Unit cell angles	90.00, 117.91, 90.00

Refinement procedure

Resolution	31.587 - 1.230
R-factor	0.1552
Rwork	0.155
R-free	0.17150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gog
RMSD bond length	0.007
RMSD bond angle	1.163
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.260
High resolution limit [Å]	1.230	3.030	1.230
Rmerge	0.081	0.050	0.489
Rmeas	0.092	0.057	0.563
Rpim	0.042	0.027	0.273
Total number of observations	904404
Number of reflections	186045	12094	12396
<I/σ(I)>	6.7
Completeness [%]	99.7	95.7	99.9
Redundancy	4.9	4.7	4.2
CC(1/2)		0.991	0.793

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