5UPT

Acyl-CoA synthetase PtmA2 from Streptomyces platensis in complex with SBNP468 ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-09
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9792
Spacegroup name	P 43 21 2
Unit cell lengths	146.158, 146.158, 71.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.200 - 1.920
R-factor	0.1658
Rwork	0.164
R-free	0.19550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e7q
RMSD bond length	0.013
RMSD bond angle	1.650
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	1.950
High resolution limit [Å]	1.920	5.210	1.920
Rmerge	0.097	0.074	0.841
Rmeas	0.103	0.079	0.926
Rpim	0.033	0.026	0.377
Total number of observations	532202
Number of reflections	59353
<I/σ(I)>	11.5		2.2
Completeness [%]	99.5	98.5	98.7
Redundancy	9	9.1	5.9
CC(1/2)		0.996	0.660

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 sulfate, 0.01 M Hexammine cobalt chloride