5CTU

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
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-27
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	142.660, 55.650, 51.140
Unit cell angles	90.00, 101.01, 90.00

Refinement procedure

Resolution	25.860 - 1.450
R-factor	0.1776
Rwork	0.176
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kzn
RMSD bond length	0.021
RMSD bond angle	2.285
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]	25.858	26.443	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge		0.091	0.480
Rmeas	0.169
Rpim	0.091	0.060	0.305
Total number of observations	231398	7097	33531
Number of reflections	69300
<I/σ(I)>	5.5	8.7	2.2
Completeness [%]	99.3	94	99
Redundancy	3.3	3.3	3.3

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