9MJP

Crystal structure of Neisseria meningitidis ClpP protease complex with boronate compound BC8a

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	2022-05-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.18061
Spacegroup name	P 1 21 1
Unit cell lengths	97.122, 127.548, 119.387
Unit cell angles	90.00, 89.98, 90.00

Refinement procedure

Resolution	48.680 - 1.990
Rwork	0.195
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.680	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.073
Number of reflections	183449	9997
<I/σ(I)>	28.6
Completeness [%]	92.5
Redundancy	6.3
CC(1/2)	0.998	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	0.2 M potassium thiocyanate or potassium acetate, pH 7.5, 40% (+/-)-2-methyl-2,4-pentanediol)