11PA

Crystal Structure of M. tuberculosis ClpP1P2 bound to ADEP AB

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92
Spacegroup name	C 1 2 1
Unit cell lengths	209.120, 182.321, 188.777
Unit cell angles	90.00, 94.89, 90.00

Refinement procedure

Resolution	49.050 - 2.750
R-factor	0.1963
Rwork	0.194
R-free	0.23890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.890
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.750	7.460	2.750
Rmerge	0.192	0.040	1.390
Rmeas	0.211	0.043	1.539
Rpim	0.087	0.017	0.647
Number of reflections	210276	9245	9053
<I/σ(I)>	3.8
Completeness [%]	98.2	97.4	97.6
Redundancy	5.8	6.6	5.2
CC(1/2)	0.986	0.999	0.423

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1:1 mixture of reservoir (0.1M Bis-Tris (pH 6.5), 15% PEG3350, 0.2M sodium citrate, 10% ethylene glycol) and protein solution (3.75 mg/mL ClpP1, 3.75 mg/mL ClpP2, 0.83 mM ADEP, 0.83 mM Bz-Leu-Leu, 10 mM HEPES (pH 7.5), 50 mM NaCl, 4.5% DMSO)