9B10

Mycolicibacterium smegmatis ClpS with TyrArg dipeptide and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	51.438, 52.765, 54.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.740 - 1.280
R-factor	0.1413
Rwork	0.141
R-free	0.15490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.897
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]	37.740	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.038	0.161
Rmeas	0.040	0.178
Rpim	0.013	0.073
Number of reflections	38356	1632
<I/σ(I)>	58.9	8.85
Completeness [%]	98.8	86.6
Redundancy	8.5	5.1
CC(1/2)	0.999	0.977

Crystallization Conditions

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