7Z6A

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	2021-10-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980131
Spacegroup name	P 1 21 1
Unit cell lengths	41.900, 100.880, 44.290
Unit cell angles	90.00, 110.65, 90.00

Refinement procedure

Resolution	41.440 - 1.660
R-factor	0.1997
Rwork	0.198
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ii9
RMSD bond length	0.009
RMSD bond angle	1.260
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]	41.440	1.760
High resolution limit [Å]	1.660	1.660
Rmeas	0.230	1.490
Number of reflections	40415	6276
<I/σ(I)>	8.93
Completeness [%]	99.0
Redundancy	6.4
CC(1/2)	0.990	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	295	Tri-Na citrate , ammonium acetate, PEG 4000