5Y05

Structural characterization of msmeg_4306 from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.28198
Spacegroup name	P 31 2 1
Unit cell lengths	77.137, 77.137, 85.791
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.569 - 2.799
R-factor	0.2605
Rwork	0.258
R-free	0.31180
Structure solution method	SAD
RMSD bond length	0.001
RMSD bond angle	0.308
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CRANK2
Refinement software	PHENIX (dev_2614)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.799	2.799
Rmerge	0.088	1.439
Rpim	0.020	0.333
Number of reflections	7606	744
<I/σ(I)>	47.45	1.93
Completeness [%]	100.0	100
Redundancy	21.2	18.8
CC(1/2)	0.966	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	20% PEG 8000, 5% PEG 2000 MME, 0.1 M Tris-Hcl pH 8.5, 0.1 M magnesium formate