4DG9

Structure of holo-PA1221, an NRPS protein containing adenylation and PCP domains bound to vinylsulfonamide inhibitor

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	C 2 2 21
Unit cell lengths	53.190, 231.180, 122.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.970 - 2.550
R-factor	0.185
Rwork	0.182
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dg8
RMSD bond length	0.008
RMSD bond angle	1.356
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.000	2.690
High resolution limit [Å]	2.550	2.550
Rmerge	0.114	0.571
Number of reflections	25006
<I/σ(I)>	9.4	2.2
Completeness [%]	100.0	100
Redundancy	3.9	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	20% Methylether PEG 8000, 50 mM HEPES, 0.18 mM Val-AVS, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K