9N1U

High-resolution crystal structure of 2,3-diamino propanoic acid bound adenylation domain (A3) from Sulfazecin nonribosomal peptide synthetase SulM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	80
Detector technology	PIXEL
Collection date	2023-03-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03311
Spacegroup name	P 21 21 2
Unit cell lengths	60.369, 137.330, 53.349
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.730 - 1.550
R-factor	0.15
Rwork	0.149
R-free	0.16710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.077
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.730	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.087
Number of reflections	59793	1694
<I/σ(I)>	12.5
Completeness [%]	91.9
Redundancy	6.7
CC(1/2)	0.990	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		287.15	0.2M MgCl2, 0.1M HEPES pH 7.5, 25% PEG 3350