4Z2E

Quinolone(Trovafloxacin)-DNA cleavage complex of gyrase from S. pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	94.190, 96.620, 275.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.045 - 3.460
R-factor	0.2496
Rwork	0.247
R-free	0.29220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3raf 4i3h
RMSD bond length	0.001
RMSD bond angle	0.458
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.045	3.460
High resolution limit [Å]	3.370	3.370
Rmerge	0.069	0.610
Number of reflections	36263
<I/σ(I)>	8.3458	1.28
Completeness [%]	99.7	99.51
Redundancy	6.66	6.75

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	297	5-10% PEG 8000, 10-20% Ethylene glycol, 0.1M Imidazole/MES buffer system, 0.1M Amino Acids