5UPQ

Acyl-CoA synthetase PtmA2 from Streptomyces platensis in complex with SBNP465 ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	69.608, 145.737, 145.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.500 - 2.420
R-factor	0.2341
Rwork	0.232
R-free	0.28460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e7q
RMSD bond length	0.009
RMSD bond angle	1.351
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.500	50.000	2.460
High resolution limit [Å]	2.420	6.560	2.420
Rmerge	0.123	0.070	0.909
Rmeas	0.133	0.075	0.982
Rpim	0.050	0.028	0.368
Number of reflections	57650
<I/σ(I)>	8.3		2.2
Completeness [%]	99.7	99.2	99.5
Redundancy	7.1	6.7	7
CC(1/2)		0.997	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	0.1 M Bis Tris Propane buffer, 1.5 M lithium chloride