8W7E

Design, synthesis and biological evaluations of novel small molecular hyper-activators of human caseinolytic peptidase P (hClpP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	164.767, 119.217, 152.807
Unit cell angles	90.00, 100.82, 90.00

Refinement procedure

Resolution	46.650 - 2.800
R-factor	0.2663
Rwork	0.266
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.889
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.650	2.900
High resolution limit [Å]	2.800	2.800
Rpim	0.084	0.665
Number of reflections	140112	7203
<I/σ(I)>	8.97
Completeness [%]	99.6
Redundancy	3.7
CC(1/2)	0.994	0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	289	6% (w/v) PEG 3350, 200 mM KCl, and 100 mM NaAc (pH 6.0)