9VLP

Co-crystal structure of PA3774 bound to a trifluoromethyl oxadiazole inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 41 21 2
Unit cell lengths	81.487, 81.487, 205.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.419 - 1.499
R-factor	0.1865
Rwork	0.185
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.056
Data reduction software	XDS (VERSION Jan 10,2022)
Data scaling software	XSCALE (VERSION Jun 30, 2023 BUILT=20230630)
Phasing software	PHASER (VERSION 2.8.3)
Refinement software	PHENIX ((Version: 1.14))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.419	1.661
High resolution limit [Å]	1.499	1.499
Rmerge	0.080
Number of reflections	111256	28960
<I/σ(I)>	4.84
Completeness [%]	99.9	99.7
Redundancy	12.65
CC(1/2)		1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	293.15	** Crystallized construct:** -Contains: UniProt Q9HXM1 (1-380) + C-terminal VDAL residues (381-384). **Crystallization:** - Reservoir solution: 1.0 M K2HPO4, 1.0 M NaH2PO4, 0.1 M (NH4)2SO4, pH 7.6 - Temperature: 291.15 K - Cryoprotection: 16% (v/v) glycerol added directly to crystal mother liquor - Cryocooling: Flash-cooled in liquid nitrogen without additional soaking