8W2D

holo-PCP-Thioesterase di-domain structure from the 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	2018-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	60.116, 79.072, 70.484
Unit cell angles	90.00, 93.52, 90.00

Refinement procedure

Resolution	40.470 - 2.700
R-factor	0.2244
Rwork	0.221
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.801
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.800	2.840
High resolution limit [Å]	2.700	2.700
Number of reflections	17876	2516
<I/σ(I)>	8.1
Completeness [%]	97.7	94.5
Redundancy	4
CC(1/2)	0.990	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		293	1.8M tribasic ammonium citrate