5D6P

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	2009-10-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	144.539, 55.556, 51.113
Unit cell angles	90.00, 99.73, 90.00

Refinement procedure

Resolution	38.200 - 2.050
R-factor	0.2109
Rwork	0.208
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kzn
RMSD bond length	0.015
RMSD bond angle	1.977
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]	38.200	38.200	2.120
High resolution limit [Å]	2.050	4.410	2.050
Rmerge	0.098	0.044	0.522
Total number of observations	91811	10314	9087
Number of reflections	24461
<I/σ(I)>	7.5	25.9	2
Completeness [%]	96.8	99.2	97.2
Redundancy	3.73	3.85	3.72

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