6G1F

Crystal structure of D-phenylglycine aninotransferase (D-PhgAT) from Pseudomonas stutzeri with PLP internal aldimine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	329.280, 83.900, 133.420
Unit cell angles	90.00, 111.58, 90.00

Refinement procedure

Resolution	49.466 - 2.248
R-factor	0.1843
Rwork	0.183
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cy8
RMSD bond length	0.003
RMSD bond angle	0.543
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.470	2.280
High resolution limit [Å]	2.248	2.248
Rmerge	0.078	0.658
Rmeas	0.091	0.895
Rpim	0.046	0.602
Number of reflections	160811	7687
<I/σ(I)>	12.1	1.5
Completeness [%]	99.8	96.5
Redundancy	6.8	3.5
CC(1/2)	0.998	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	298	Yellow crystals, indicating the presence of PLP, were produced by adding 1 uL of 9.1 mg/ml D-PhgAT in 0.1 M CAPS, pH 9.5, 150 mM NaCl, 50 uM PLP to 1 yL of 0.1 M Tris-HCl, pH 7.5, 0.2 M MgCl2, 10 % (w/v) polyethylene glycol 8000.