3U2D

S. aureus GyrB ATPase domain in complex with small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-04
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	143.487, 55.646, 51.103
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	51.770 - 1.850
R-factor	0.2024
Rwork	0.201
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.939
Data reduction software	d*TREK (9.8L)
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.770	51.770	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.095	0.051	0.335
Total number of observations		10718	8073
Number of reflections	33210
<I/σ(I)>	6.6	16.2	2.2
Completeness [%]	97.6	97.8	92.4
Redundancy	3.02	3.08	2.57

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop, inhibitor soak	7.5	293	19-30% PEG3350, 0.1MHepes, pH 7.5, 0.2M MgCl2, sitting drop, inhibitor soak, temperature 293K