5T6E

Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a dichloro-dimethylpyridyl-methoxy-phenyl-pyridyl-piperazine ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-30
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 21 21 21
Unit cell lengths	51.276, 58.339, 152.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.500 - 2.300
R-factor	0.19899
Rwork	0.196
R-free	0.24788
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cax
RMSD bond length	0.012
RMSD bond angle	1.395
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.590	2.390
High resolution limit [Å]	2.300	2.300
Rmerge	0.088	0.478
Number of reflections	20819
<I/σ(I)>	9.2	1.9
Completeness [%]	99.4	100
Redundancy	3.8	3.8
CC(1/2)	0.996	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	25%PEG3350,0.2M NACL