8SZN

Crystal structure of Neisseria meningitidis 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 PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	152.800, 357.780, 180.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.850 - 2.330
R-factor	0.2248
Rwork	0.222
R-free	0.28160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.064
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]	48.850	2.410
High resolution limit [Å]	2.330	2.330
Rmerge	0.162
Rmeas	0.169
Rpim	0.046
Number of reflections	209451	20763
<I/σ(I)>	11.03
Completeness [%]	98.8
Redundancy	13.4
CC(1/2)	0.998	0.123

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