9G72

Crystal structure of S. epidermidis ClpP in complex with tavaborole - soaking

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	94.922, 123.522, 127.029
Unit cell angles	90.00, 91.47, 90.00

Refinement procedure

Resolution	75.250 - 1.910
R-factor	0.2
Rwork	0.200
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.151
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.314	1.803
High resolution limit [Å]	1.692	1.692
Rmerge	0.068	1.250
Rmeas	0.074	1.346
Rpim	0.028	0.495
Total number of observations	1859890	94558
Number of reflections	265537	13277
<I/σ(I)>	13.9	1.5
Completeness [%]	81.6
Redundancy	7	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293.15	0.1 M NaOAc (pH 4.5), 30 - 40% (v/v) MPD, and 30 - 40 mM CaCl2