6C0H

Lysinoalanine synthase, DurN, from duramycin biosynthesis bound to 1-Dha6Ala

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-23
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	39.990, 39.990, 303.353
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.840 - 1.900
R-factor	0.19351
Rwork	0.190
R-free	0.25090
Structure solution method	SAD
RMSD bond length	0.019
RMSD bond angle	1.851
Data reduction software	XDS
Data scaling software	XDS
Phasing software	autoSHARP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	151.676	1.932
High resolution limit [Å]	1.900	1.900
Rmerge	0.078	1.022
Rmeas	0.080	1.059
Rpim	0.017	0.274
Number of reflections	447453	14211
<I/σ(I)>	25.5	2.2
Completeness [%]	100.0	100
Redundancy	21.4	14.6
CC(1/2)	0.999	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	25% PEG 3350, 0.2 M magnesium chloride, 0.1 M bis-tris pH 6.0