9NIJ

Structure of the acyltransferase domain of NcdE, a multi-domain NRPS protein from nocardichelin biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	110
Detector technology	PIXEL
Collection date	2023-08-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	33.710, 69.980, 37.840
Unit cell angles	90.00, 97.53, 90.00

Refinement procedure

Resolution	33.420 - 1.510
R-factor	0.1541
Rwork	0.153
R-free	0.17960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.098
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.420	1.590
High resolution limit [Å]	1.510	1.510
Rmerge	0.121	0.160
Rpim	0.054	0.071
Number of reflections	26508	3884
<I/σ(I)>	10.8	8.7
Completeness [%]	96.8
Redundancy	6.4
CC(1/2)	0.990	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20% PEG 8000 and 0.1 M of HEPES pH 7.5 adjusted with NaOH (14.7 mg/ml protein)