4JEW

N-acetylornithine aminotransferase from S. typhimurium complexed with L-canaline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	97.020, 112.330, 65.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.080 - 1.480
R-factor	0.15414
Rwork	0.153
R-free	0.17212
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pb0
RMSD bond length	0.010
RMSD bond angle	1.401
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	112.330	28.080	1.560
High resolution limit [Å]	1.480	4.680	1.480
Rmerge	0.070	0.030	0.340
Number of reflections	119395
<I/σ(I)>	15.5	33.9	4.7
Completeness [%]	99.7	99.5	98.6
Redundancy	5.6	5.8	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	295	20% PEG 3350, 0.5M ammonium acetate, 0.1M CAPSO pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K