5UPS

Acyl-CoA synthetase PtmA2 from Streptomyces platensis in complex with SBNP663 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	PIXEL
Collection date	2016-06-08
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 31 2 1
Unit cell lengths	162.669, 162.669, 114.135
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.300 - 2.050
R-factor	0.1574
Rwork	0.156
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e7q
RMSD bond length	0.011
RMSD bond angle	1.513
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]	50.000	50.000	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.115	0.077	0.893
Rmeas	0.122	0.082	0.951
Rpim	0.041	0.028	0.324
Total number of observations	939293
Number of reflections	108962
<I/σ(I)>	6.4		2.05
Completeness [%]	100.0	100	100
Redundancy	8.6	8.7	8.5
CC(1/2)		0.997	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	289	0.2 M sodium formate, 20% PEG 3350