4GRX

Structure of an omega-aminotransferase from Paracoccus denitrificans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	66.790, 103.630, 145.430
Unit cell angles	90.00, 98.88, 90.00

Refinement procedure

Resolution	19.830 - 2.600
R-factor	0.1809
Rwork	0.178
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Homology model was build with MODELLER using PDB entries 3GJU 3i5t and 3HMU.
RMSD bond length	0.008
RMSD bond angle	1.300
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.700
High resolution limit [Å]	2.600	10.000	2.600
Rmerge	0.095	0.019	0.558
Number of reflections	60091	969	6386
<I/σ(I)>	14.31	46.09	2.76
Completeness [%]	99.5	86.4	99.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	25 %(w/v) PEG3350, 0.4 M NaCl, 10 mM urea, 0.1 M Tris/HCl, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K