7Z5Y

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	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873128
Spacegroup name	P 1 21 1
Unit cell lengths	42.160, 101.960, 46.190
Unit cell angles	90.00, 102.78, 90.00

Refinement procedure

Resolution	41.200 - 1.710
R-factor	0.2134
Rwork	0.212
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ii9
RMSD bond length	0.008
RMSD bond angle	1.002
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]	41.200	1.820
High resolution limit [Å]	1.710	1.710
Rmeas	0.267	2.925
Number of reflections	38530	4605
<I/σ(I)>	5.22	0.77
Completeness [%]	94.0	69.9
Redundancy	6
CC(1/2)	0.990	0.310

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	Tri-sodium citrate , ammonium acetate, PEG 4000