9NOM

Structure of the NIS synthetase NcdF 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]	113
Detector technology	PIXEL
Collection date	2023-08-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	84.544, 118.806, 168.202
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.700 - 2.870
R-factor	0.2059
Rwork	0.203
R-free	0.26060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.038
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]	50.700	2.990
High resolution limit [Å]	2.870	2.870
Rmerge	0.325	1.325
Rpim	0.136	0.539
Number of reflections	39480	4402
<I/σ(I)>	4	1.4
Completeness [%]	99.9
Redundancy	6.7
CC(1/2)	0.937	0.654

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	1.6 M Sodium malonate and 0.1 M bis-tris propane pH 7 adjusted by HCl (16.35 mg/ml protein)