4U0G

Crystal Structure of M. tuberculosis ClpP1P2 bound to ADEP and agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9790
Spacegroup name	P 21 21 21
Unit cell lengths	154.748, 187.673, 294.029
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.913 - 3.198
R-factor	0.1919
Rwork	0.190
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.702
Data reduction software	HKL-2000 (2.5.5)
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1760))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.260
High resolution limit [Å]	3.198	8.670	3.198
Rmerge	0.152	0.050	0.550
Rmeas	0.165	0.054	0.593
Rpim	0.063	0.021	0.221
Total number of observations	965776
Number of reflections	141536
<I/σ(I)>	4.4
Completeness [%]	100.0	99.9	100
Redundancy	6.8	6.4	7.1
CC(1/2)		0.998	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1:1 mixture of reservoir (1.5 M (NH4)2SO4, 0.1 M MES) and protein solution (2.5 mg/mL ClpP1, 2.5 mg/mL ClpP2, 0.2 mM ADEP-2B5Me, 0.5 mM Z-Ile-Leu, 10 mM HEPES, 50 mM NaCl, 0.5 mM TCEP, 15% DMSO)