6L3X

Discovery of novel peptidomimetic boronate ClpP inhibitors with noncanonical enzyme mechanism as potent virulence blockers in vitro and in vivo

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 32
Unit cell lengths	176.750, 176.750, 101.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.115 - 2.305
R-factor	0.1899
Rwork	0.190
R-free	0.21650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c90
RMSD bond length	0.012
RMSD bond angle	1.473
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.115	2.360
High resolution limit [Å]	2.305	2.305
Rmeas		0.785
Number of reflections	155127	14
<I/σ(I)>	14.5
Completeness [%]	99.0
Redundancy	15.1
CC(1/2)	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Sodium chloride, 0.1M HEPES pH 7.5 and 1.6M Ammonium sulfate