5D7D

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	2011-02-03
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	143.300, 55.446, 51.029
Unit cell angles	90.00, 100.95, 90.00

Refinement procedure

Resolution	50.100 - 1.600
R-factor	0.1669
Rwork	0.165
R-free	0.19460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kzn
RMSD bond length	0.026
RMSD bond angle	2.527
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.100	50.100	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.036	0.027	0.492
Total number of observations	138531	14929	11360
Number of reflections	51220
<I/σ(I)>	12	36.8	2.2
Completeness [%]	98.5	96.9	90.3
Redundancy	2.68	2.83	2.44

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