5CTW

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9173
Spacegroup name	C 1 2 1
Unit cell lengths	141.320, 56.079, 50.183
Unit cell angles	90.00, 98.99, 90.00

Refinement procedure

Resolution	27.500 - 1.480
R-factor	0.2187
Rwork	0.216
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kzn
RMSD bond length	0.019
RMSD bond angle	1.964
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.499	27.499	1.510
High resolution limit [Å]	1.475	6.600	1.480
Rmerge		0.036	0.394
Rmeas	0.050
Rpim	0.028	0.024	0.296
Total number of observations	172355	2708	5525
Number of reflections	58540
<I/σ(I)>	11	28.6	2
Completeness [%]	89.9	98.8	56.2
Redundancy	2.9	3.5	2.1

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