5BOC

Crystal structure of topoisomerase ParE inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-19
Detector	Bruker Platinum 135
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	73.782, 94.802, 60.817
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.400 - 2.200
R-factor	0.2004
Rwork	0.196
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4em7
RMSD bond length	0.005
RMSD bond angle	0.849
Data reduction software	PHENIX
Data scaling software	SAINT (V8.30C)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.400		2.276
High resolution limit [Å]	2.198	4.734	2.198
Total number of observations	134367
Number of reflections	11160
<I/σ(I)>	25.27
Completeness [%]	98.8
Redundancy	12.04

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M Sodium Acetate, 18-22% PEG3350