8SZM

Crystal structure of E. coli ClpP protease in complex with phosphine oxide compound ACP6-12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	93.968, 187.589, 169.408
Unit cell angles	90.00, 93.72, 90.00

Refinement procedure

Resolution	79.830 - 2.350
R-factor	0.2063
Rwork	0.203
R-free	0.26030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.830	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.069	0.619
Rmeas	0.097	0.875
Rpim	0.069	0.619
Number of reflections	236844	23019
<I/σ(I)>	8.78	1.26
Completeness [%]	97.2
Redundancy	2
CC(1/2)	0.994	0.220

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296.15	0.2 M ammonium acetate; 40% 2-methyl-2,4-pentanediol