5D7R

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-03-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	143.192, 55.514, 51.114
Unit cell angles	90.00, 100.65, 90.00

Refinement procedure

Resolution	31.340 - 1.550
R-factor	0.1828
Rwork	0.181
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kzn
RMSD bond length	0.027
RMSD bond angle	2.426
Data reduction software	d*TREK
Data scaling software	d*TREK (9.7 W8RSSI)
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.340	31.700	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.043	0.030	0.326
Total number of observations	162167	19542	10645
Number of reflections	48610
<I/σ(I)>	13.3	38.7	2.5
Completeness [%]	84.8	98.2	72.7
Redundancy	3.31	3.29	2.56

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