9N1V

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

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-03-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	60.560, 137.400, 53.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.100 - 1.300
R-factor	0.1551
Rwork	0.154
R-free	0.17360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.969
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]	55.420	42.100
High resolution limit [Å]	1.300	1.300
Number of reflections	108856	2516
<I/σ(I)>	10.7
Completeness [%]	99.5	99.4
Redundancy	6.6
CC(1/2)	0.990	0.660

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