4DG8

Structure of PA1221, an NRPS protein containing adenylation and PCP domains

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	113
Detector technology	CCD
Collection date	2010-07-06
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	92.565, 92.565, 164.391
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.380 - 2.150
R-factor	0.1885
Rwork	0.186
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1amu
RMSD bond length	0.009
RMSD bond angle	1.270
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.250
High resolution limit [Å]	2.150	2.150
Rmerge	0.087	0.481
Number of reflections	36771
<I/σ(I)>	12.7
Completeness [%]	92.9	97.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	1.5-4 % PEG8000, 50 mM MES, 100 mM Glycine, 1 mM ATP, 1 mM Valine, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K