6UBN

Crystal structure of D678E GoxA bound to glycine

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	2018-10-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	110.239, 92.132, 178.443
Unit cell angles	90.00, 91.16, 90.00

Refinement procedure

Resolution	47.312 - 2.150
R-factor	0.1723
Rwork	0.170
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6byw
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.312	47.310	2.190
High resolution limit [Å]	2.150	11.780	2.150
Rmerge	0.133	0.052	0.415
Rmeas	0.157	0.060	0.499
Rpim	0.081	0.029	0.272
Total number of observations		4778	25609
Number of reflections	186019	1229	8684
<I/σ(I)>	5.5	11.8	2
Completeness [%]	95.8	96.4	90.8
Redundancy	3.4	3.9	2.9
CC(1/2)	0.985	0.996	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	5.5	293	Protein at 10 mg/mL was mixed in a 1:1 ratio with 21% PEG 3350, 0.1 M citrate pH 5.5