5DWM

Crystal structure of Phosphinothricin N-acetyltransferase from Brucella ovis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-18
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 1
Unit cell lengths	51.110, 61.770, 77.030
Unit cell angles	101.73, 92.29, 115.33

Refinement procedure

Resolution	26.173 - 1.450
R-factor	0.1424
Rwork	0.141
R-free	0.17280
Structure solution method	SAD
Starting model (for MR)	iodide phased
RMSD bond length	0.005
RMSD bond angle	0.762
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.047	0.020	0.475
Rmeas	0.055	0.024	0.549
Total number of observations	550962
Number of reflections	140786	1555	10201
<I/σ(I)>	20.96	56.39	3.23
Completeness [%]	96.2	94.8	94.3
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	native data: Molecular dimensions Morpheus screen, F3: 10% w/v PEG 4000, 20% v/v glycerol, 20mM of each D-glucose, D-mannose, D-galactose, L-fucose, D-xylose, D-N-acetyld-glucosamine, 100mM MES/imidazole pH 6.5, BrovA.17352.a.B1.PS02313 at 4mg/ml, supplemented with 5mM Mg/AMPPNP, cryo: direct , tray 261581 f3, puck dka9-1, iodide data: crystals from the same well were soaked for 20sec in reservoir with 10% EG and 500mM NaI and then vitrified, tray 261581 f3, puck hml1 6-3, anomalous differences for the iodide data set are provided with the structure
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	native data: Molecular dimensions Morpheus screen, F3: 10% w/v PEG 4000, 20% v/v glycerol, 20mM of each D-glucose, D-mannose, D-galactose, L-fucose, D-xylose, D-N-acetyld-glucosamine, 100mM MES/imidazole pH 6.5, BrovA.17352.a.B1.PS02313 at 4mg/ml, supplemented with 5mM Mg/AMPPNP, cryo: direct , tray 261581 f3, puck dka9-1, iodide data: crystals from the same well were soaked for 20sec in reservoir with 10% EG and 500mM NaI and then vitrified, tray 261581 f3, puck hml1 6-3, anomalous differences for the iodide data set are provided with the structure