6PSL

Structure of a N-Me-D-Gln4,D-aza-Thr8,Arg10-teixobactin analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-04-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.77
Spacegroup name	P 32 2 1
Unit cell lengths	20.024, 20.024, 32.328
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.280 - 2.100
Rwork	0.092
R-free	0.11700
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	1.116
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.280	2.350
High resolution limit [Å]	2.100	2.100
Rmerge	0.053	0.066
Rmeas	0.053	0.067
Number of reflections	535	144
<I/σ(I)>	78.2	52.7
Completeness [%]	99.7	100
Redundancy	45.7	33.4
CC(1/2)	1.000	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.16 M CaCl2, 0.1 M HEPES Na pH 7.00, 24% PEG 400