7Z5Z

CRYSTAL STRUCTURE OF WEISSELLA VIRIDESCENS FEMXVV NON-RIBOSOMAL AMINO ACID TRANSFERASE IN COMPLEX WITH A PEPTIDYL-XNA CONJUGATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980107
Spacegroup name	P 1 21 1
Unit cell lengths	42.190, 101.490, 46.260
Unit cell angles	90.00, 102.51, 90.00

Refinement procedure

Resolution	45.160 - 1.490
R-factor	0.1962
Rwork	0.195
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ii9
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.160	1.580
High resolution limit [Å]	1.490	1.490
Rmeas	0.079	2.220
Number of reflections	60734	9291
<I/σ(I)>	12.9
Completeness [%]	98.3	93.4
Redundancy	6.9
CC(1/2)	0.990	0.530

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	295	Tri-Na citrate, Ammonium Acetate, PEG400