9B06

Mycolicibacterium smegmatis ClpS with LeuThr dipeptide and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-10
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.244, 52.707, 54.044
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.620 - 1.750
R-factor	0.1429
Rwork	0.141
R-free	0.18860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.914
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.620	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.053	0.420
Rmeas	0.057	0.491
Rpim	0.022	0.247
Number of reflections	14242	385
<I/σ(I)>	29.7	2.43
Completeness [%]	92.9	52.5
Redundancy	6.4
CC(1/2)		0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M HEPES pH 7.5, 12% PEG3350, 5 mM NiCl2 cryo: 0.1M HEPES pH 7.5, 40% PEG3350, 5 mM MgCl2, 2.5 mM LeuThr peptide