7QI3

Structure of Fusarium verticillioides NAT1 (FDB2) N-malonyltransferase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9393
Spacegroup name	P 1
Unit cell lengths	72.580, 76.880, 92.544
Unit cell angles	76.22, 73.06, 72.49

Refinement procedure

Resolution	87.320 - 1.800
R-factor	0.1805
Rwork	0.178
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 1w6f 1qx3
RMSD bond length	0.007
RMSD bond angle	0.829
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20rc4_4425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.320	1.830
High resolution limit [Å]	1.800	1.800
Number of reflections	160393	6978
<I/σ(I)>	6.4	1.1
Completeness [%]	96.5
Redundancy	1.9
CC(1/2)	0.998	0.644

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	Morpheus condition H5: 0.1 M amino acids, 0.1 M sodium HEPES/MOPS buffer pH 7.5, 30% PEGMME 550/PEG 20K