5CPH

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 I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	142.852, 55.681, 51.569
Unit cell angles	90.00, 100.69, 90.00

Refinement procedure

Resolution	37.890 - 1.200
R-factor	0.173
Rwork	0.172
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kzn
RMSD bond length	0.030
RMSD bond angle	2.547
Data reduction software	d*TREK
Data scaling software	d*TREK (9.7 W8RSSI)
Phasing software	MOLREP (10.2.23)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.890	37.890	1.240
High resolution limit [Å]	1.200	2.590	1.200
Rmerge	0.045	0.024	0.392
Total number of observations	458592	49114	23773
Number of reflections	118625
<I/σ(I)>	11.9	40.8	2.1
Completeness [%]	95.6	97.9	70.6
Redundancy	3.84	3.92	2.72

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