8W2C

Thioesterase domain structure from Sulfazecin biosynthetic nonribosomal peptide synthetase SulM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-07-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	47.096, 83.190, 69.380
Unit cell angles	90.00, 101.36, 90.00

Refinement procedure

Resolution	42.270 - 1.900
R-factor	0.1767
Rwork	0.175
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.915
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.900	1.900
Number of reflections	39586	5725
<I/σ(I)>	11.4
Completeness [%]	94.3
Redundancy	6.2
CC(1/2)	0.990	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293.7	100 mM ammonium bromide, and 40% PEG 20,000