1VPB

CRYSTAL STRUCTURE OF A PUTATIVE MODULATOR OF DNA GYRASE (BT3649) FROM BACTEROIDES THETAIOTAOMICRON VPI-5482 AT 1.75 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-07-06
Detector	ADSC QUANTUM 315
Spacegroup name	C 2 2 21
Unit cell lengths	73.541, 154.968, 106.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.780 - 1.750
R-factor	0.17951
Rwork	0.178
R-free	0.20393
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.644
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	1.770
High resolution limit [Å]	1.740	1.740
Rmerge	0.052	0.428
Number of reflections	61062
<I/σ(I)>	30.27	3.61
Completeness [%]	98.7	86.87
Redundancy	4.73	3.37

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	7.3	277	0.2M KFormate, 20.0% PEG-3350, No Buffer pH 7.3, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	7.3	277	0.2M KFormate, 20.0% PEG-3350, No Buffer pH 7.3, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	7.3	277	0.2M KFormate, 20.0% PEG-3350, No Buffer pH 7.3, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K