5D7C

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	2010-09-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	142.803, 55.485, 51.422
Unit cell angles	90.00, 100.77, 90.00

Refinement procedure

Resolution	37.780 - 1.550
R-factor	0.1726
Rwork	0.171
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kzn
RMSD bond length	0.030
RMSD bond angle	2.734
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.8.6 W9RSSI)
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.190	45.190	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.044	0.041	0.248
Total number of observations	132107	14537	8680
Number of reflections	55678
<I/σ(I)>	11.8	32.1	3.7
Completeness [%]	96.8	93.3	79.3
Redundancy	2.35	2.52	1.9

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