4U0H

Crystal Structure of M. tuberculosis ClpP1P1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 61 2 2
Unit cell lengths	178.926, 178.926, 265.251
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.991 - 3.248
R-factor	0.1813
Rwork	0.180
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.631
Data reduction software	HKL-2000
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	3.310
High resolution limit [Å]	3.248	8.810	3.248
Rmerge	0.192	0.059	0.514
Rmeas	0.209	0.065	0.559
Rpim	0.082	0.027	0.217
Total number of observations	240307
Number of reflections	39757
<I/σ(I)>	5.3
Completeness [%]	98.8	94.7	98.7
Redundancy	6	5.4	6.3
CC(1/2)		0.996	0.911

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)