5D6Q

Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	142.910, 55.860, 51.460
Unit cell angles	90.00, 100.62, 90.00

Refinement procedure

Resolution	26.640 - 1.500
R-factor	0.1689
Rwork	0.167
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kzn
RMSD bond length	0.022
RMSD bond angle	2.230
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	MOLREP (10.2.23)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.640	26.637	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.030	0.345
Rmeas	0.063
Rpim	0.043	0.029	0.331
Total number of observations	114950	3644	16827
Number of reflections	60328
<I/σ(I)>	10.4	21.6	2.5
Completeness [%]	94.7	91.7	94.6
Redundancy	1.9	1.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	296	40-43% MPD_P1K_P3350, 100 mM Mops/Na-Hepes, 100 mM Divalents