7E3Z

Non-Ribosomal Peptide Synthetases, Thioesterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	40.730, 66.450, 45.290
Unit cell angles	90.00, 98.06, 90.00

Refinement procedure

Resolution	29.067 - 1.450
R-factor	0.1811
Rwork	0.180
R-free	0.20260
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.396
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.070	1.530
High resolution limit [Å]	1.450	1.450
Rmerge	0.068
Rmeas	0.074
Rpim	0.028
Number of reflections	42069	6856
<I/σ(I)>	15.1
Completeness [%]	98.7	96.1
Redundancy	7
CC(1/2)		0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	289	0.1M BIS-Tris, 0.05M CalCl2, 30% PEG M550