4JEZ

N79R mutant of N-acetylornithine aminotransferase 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	96.600, 112.030, 65.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.010 - 1.550
R-factor	0.15774
Rwork	0.157
R-free	0.17576
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pb0
RMSD bond length	0.008
RMSD bond angle	1.296
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]	112.030	28.010	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge	0.090	0.030	0.540
Number of reflections	103077
<I/σ(I)>	14.7	34.9	3.6
Completeness [%]	100.0	99.5	100
Redundancy	7.4	6.9	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	295	15% PEG 3350, 0.5M ammonium acetate, 0.1M CAPSO pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K