6UBR

Crystal structure of D678A GoxA bound to glycine at pH 7.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	110.679, 93.348, 187.853
Unit cell angles	90.00, 94.95, 90.00

Refinement procedure

Resolution	48.288 - 1.960
R-factor	0.1755
Rwork	0.175
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6byw
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.290	48.290	1.990
High resolution limit [Å]	1.960	10.740	1.960
Rmerge	0.069	0.023	0.482
Rmeas	0.081	0.027	0.574
Rpim	0.042	0.013	0.306
Total number of observations	951567	6272	44639
Number of reflections	271688	1722	13478
<I/σ(I)>	11.5	34.3	2.2
Completeness [%]	99.5	96.4	99.8
Redundancy	3.5	3.6	3.3
CC(1/2)	0.998	0.999	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	293	Protein at 10 mg/mL was combined in a 1:1 ratio with a solution containing 21% PEG 3350, 0.1 M ammonium sulfate, 0.1 M HEPES pH 7.5