4QTP

Crystal Structure of an Anti-sigma Factor Antagonist 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	2013-04-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1
Unit cell lengths	58.170, 58.300, 58.900
Unit cell angles	69.66, 78.61, 78.94

Refinement procedure

Resolution	42.420 - 1.900
R-factor	0.1672
Rwork	0.166
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.541
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.052	0.017	0.441
Number of reflections	54310	608	3995
<I/σ(I)>	19.76	60.85	3.12
Completeness [%]	97.6	97.6	96.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	JCSG(a3): 20% PEG-3350, 200mM ammonium citrate, VAPOR DIFFUSION, SITTING DROP, temperature 289K