3ITE

The third adenylation domain of the fungal SidN non-ribosomal peptide synthetase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	90
Detector technology	CCD
Collection date	2007-12-17
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97939
Spacegroup name	P 1
Unit cell lengths	50.598, 75.280, 84.137
Unit cell angles	114.85, 94.78, 90.18

Refinement procedure

Resolution	42.623 - 2.000
R-factor	0.1953
Rwork	0.194
R-free	0.22820
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.645
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	autoSHARP
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.623	2.110
High resolution limit [Å]	2.000	2.000
Number of reflections	145804
<I/σ(I)>	13.2	3
Completeness [%]	96.2	95
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES, 14% PEG 4000, 0.02 M ammonium sulphate, 15% glycerol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES, 14% PEG 4000, 0.02 M ammonium sulphate, 15% glycerol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K