8QYF

Crystal structure of ClpP from Staphylococcus epidermidis in complex with ixazomib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	94.963, 123.158, 126.244
Unit cell angles	90.00, 91.23, 90.00

Refinement procedure

Resolution	48.010 - 2.330
R-factor	0.2112
Rwork	0.211
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.137
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487-000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.010	2.413
High resolution limit [Å]	2.330	2.330
Rmerge	0.127
Rmeas	0.137
Number of reflections	123893	12335
<I/σ(I)>	12.85	1.56
Completeness [%]	99.9	99.96
Redundancy	6.9	6.9
CC(1/2)	0.998	0.606

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293.15	0.1 M sodium acetate (NaOAc), 30% v/v 2-methyl-2,4-pentanediol (MPD), 40 mM calcium chloride (CaCl2)