9NIL

Structure of a Y1216F mutant 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	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	113
Detector technology	PIXEL
Collection date	2024-10-04
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92019
Spacegroup name	P 1 21 1
Unit cell lengths	33.489, 70.008, 37.099
Unit cell angles	90.00, 97.72, 90.00

Refinement procedure

Resolution	36.760 - 1.440
R-factor	0.1541
Rwork	0.153
R-free	0.17260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.972
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]	70.010	1.470
High resolution limit [Å]	1.440	1.440
Rmerge	0.048	0.201
Rpim	0.021	0.103
Number of reflections	30580	1569
<I/σ(I)>	20.8	6.3
Completeness [%]	100.0
Redundancy	6.8
CC(1/2)	0.999	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	22% PEG 8000 and 0.1M HEPES pH 7.5 adjusted with NaOH (10.23 mg/ml protein)