8WUZ

Development of 2-imino-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one derivatives as human caseinolytic peptidase P (hClpP) activators

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	2023-09-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	148.277, 184.938, 163.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.750 - 2.900
R-factor	0.235
Rwork	0.233
R-free	0.27550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.245
Data reduction software	AUTOMAR
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.750	2.900
High resolution limit [Å]	2.900	2.900
Number of reflections	83250	6199
<I/σ(I)>	8.1
Completeness [%]	100.0
Redundancy	13.3
CC(1/2)	0.995	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298.15	0.2 M NaBr, 16% PEG 3350