9BFG

Structure of the crosslinked PCP-E didomain of tyrocidine synthetase A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-18
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9774
Spacegroup name	P 63
Unit cell lengths	216.381, 216.381, 59.758
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.850 - 2.180
Rwork	0.188
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.553
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.850	2.220
High resolution limit [Å]	2.180	2.180
Rmerge	0.130	1.401
Rmeas	0.144	1.558
Rpim	0.062	0.674
Number of reflections	83879	4611
<I/σ(I)>	13.6	1.8
Completeness [%]	100.0	100
Redundancy	10.3	10.2
CC(1/2)	0.998	0.691

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	295	50 mM MES, 1.8 M ammonium sulfate, 10% v/v glycerol