9NIM

Structure of a K1305A 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	33.689, 69.820, 38.140
Unit cell angles	90.00, 96.51, 90.00

Refinement procedure

Resolution	34.910 - 1.440
R-factor	0.1652
Rwork	0.164
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.978
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]	69.820	1.470
High resolution limit [Å]	1.440	1.440
Rmerge	0.092	0.810
Rpim	0.041	0.413
Number of reflections	31624	1588
<I/σ(I)>	9.7
Completeness [%]	99.9	98.5
Redundancy	6.8	5.7
CC(1/2)	0.998	0.590

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 by NaOH (7.16 mg/ml protein)