6PKA

Structure of ClpP from Staphylococcus aureus in complex with ureadepsipeptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	94.957, 126.681, 146.776
Unit cell angles	90.00, 93.36, 90.00

Refinement procedure

Resolution	40.610 - 2.250
R-factor	0.1956
Rwork	0.194
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sta
RMSD bond length	0.008
RMSD bond angle	1.263
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.205	0.172	0.663
Rmeas	0.234	0.193	0.751
Rpim	0.110	0.086	0.344
Total number of observations	672138
Number of reflections	160858	8361	8058
<I/σ(I)>	7.3
Completeness [%]	97.5	99.1	97.8
Redundancy	4.2	4.2	4.4
CC(1/2)		0.957	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	291.15	0.1 M NaOAc pH 4.5, 18-35% MPD, and 0.02 M CaCl2