3RD5

Crystal structure of a putative uncharacterized protein from Mycobacterium Paratuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978560
Spacegroup name	P 21 21 21
Unit cell lengths	64.920, 78.100, 86.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.920 - 1.500
R-factor	0.134
Rwork	0.133
R-free	0.15000
Structure solution method	SAD
Starting model (for MR)	STRUCTURE SOLVED VIA IODIDE PHASING AT CUKALPHA DATA SET 2 WAS USED FOR THIS
RMSD bond length	0.015
RMSD bond angle	1.539
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.049	0.389
Number of reflections	70109
<I/σ(I)>	22.61	4.4
Completeness [%]	98.9	100
Redundancy	7.6	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	EMERALDBIOSYSTEMS JCSG+ SCREEN B4: 100MM HEPES PH 7.5, 10% PEG 8000, 8% ETHYLENE GLYCOL, MYPAA.01249.CA1 PW29465 AT 29 MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K.
2	VAPOR DIFFUSION, SITTING DROP	7.5	290	EMERALDBIOSYSTEMS JCSG+ SCREEN B4: 100MM HEPES PH 7.5, 10% PEG 8000, 8% ETHYLENE GLYCOL, MYPAA.01249.CA1 PW29465 AT 29 MG/ML, FOR PHASING THIS CRYSTAL WAS TRANFERRED IN 100MM HEPES PH 7.5, 15% PEG 6000, 10% ETHYLENE GLYCOL, 400MM SODIUM IODIDE, VAPOR DIFFUSION, SITTING DROP, temperature 290K