9B1P

Mycolicibacterium smegmatis ClpS with TrpSer dipeptide and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
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	51.313, 52.600, 54.096
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.870 - 1.750
R-factor	0.1721
Rwork	0.171
R-free	0.18890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.854
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]	14.900	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.042	0.378
Rmeas	0.046	0.449
Rpim	0.019	0.237
Number of reflections	14280	393
<I/σ(I)>	35.5	2.88
Completeness [%]	93.0	53.1
Redundancy	5.5
CC(1/2)		0.882

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 TrpSer peptide