3F43

Crystal structure of a putative anti-sigma factor antagonist (tm1081) from thermotoga maritima at 1.59 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.94645,0.97967
Spacegroup name	P 41 21 2
Unit cell lengths	49.700, 49.700, 113.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.881 - 1.590
R-factor	0.179
Rwork	0.178
R-free	0.20900
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.486
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.881	29.881	1.650
High resolution limit [Å]	1.590	3.420	1.590
Rmerge	0.070	0.053	0.725
Number of reflections	19931	3702	3793
<I/σ(I)>	12.05	33.3	1.5
Completeness [%]	99.6	99.7	99.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.67	277	38.0% polyethylene glycol 400, 0.2M magnesium chloride, 0.1M citric acid pH 5.67, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K