9NEH

The 1.48 Angstrom crystal structure of galactose oxidase variant with genetically incorporated Cl2-Tyr495

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	2020-06-17
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97919
Spacegroup name	C 1 2 1
Unit cell lengths	97.716, 89.019, 86.254
Unit cell angles	90.00, 117.96, 90.00

Refinement procedure

Resolution	48.560 - 1.480
R-factor	0.1616
Rwork	0.161
R-free	0.17670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.963
Data reduction software	DENZO
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2-5419))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.510
High resolution limit [Å]	1.480	3.650	1.480
Rmerge	0.079	0.046	0.969
Rmeas	0.088	0.051	1.116
Rpim	0.039	0.022	0.545
Number of reflections	107735	7311	7009
<I/σ(I)>	5.9
Completeness [%]	99.9	99.9	98.5
Redundancy	4.9	5	4
CC(1/2)		0.997	0.536

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