3G7E

Crystal structure of E. coli Gyrase B co-complexed with PROP-2-YN-1-YL {[5-(4-PIPERIDIN-1-YL-2-PYRIDIN-3-YL-1,3-THIAZOL-5-YL)-1H-PYRAZOL-3-YL]METHYL}CARBAMATE inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2006-10-21
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	95.400, 95.400, 51.250
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.810 - 2.200
R-factor	0.208
Rwork	0.206
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s14
RMSD bond length	0.006
RMSD bond angle	0.900
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.070
Number of reflections	13724
Completeness [%]	99.3	99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	hanging drop, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K