1VL4

CRYSTAL STRUCTURE OF A PUTATIVE MODULATOR OF A DNA GYRASE (TM0727) FROM THERMOTOGA MARITIMA MSB8 AT 1.95 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2004-04-15
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	80.367, 106.637, 120.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.750 - 1.950
R-factor	0.17628
Rwork	0.174
R-free	0.22099
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.669
Data reduction software	MOSFLM
Data scaling software	SCALA (4.2))
Phasing software	autoSHARP
Refinement software	REFMAC (5.2.0001)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.750	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.092	0.458
Number of reflections	71567
<I/σ(I)>	11.5	1.7
Completeness [%]	94.4	56.3
Redundancy	3.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	7	277	TRIS pH 7, 0.5M (NH4)2SO4, 10% Glycerol, 30% PEG-600 , pH 7.0, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	7	277	TRIS pH 7, 0.5M (NH4)2SO4, 10% Glycerol, 30% PEG-600 , pH 7.0, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	7	277	TRIS pH 7, 0.5M (NH4)2SO4, 10% Glycerol, 30% PEG-600 , pH 7.0, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K