5Z9N

S.aureus GyrB ATPase domain in complex with 4,6-dichloro-2-(methylthio)pyrimidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 42 21 2
Unit cell lengths	97.684, 97.684, 54.406
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.170 - 2.540
R-factor	0.20591
Rwork	0.205
R-free	0.23172
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4duh
RMSD bond length	0.008
RMSD bond angle	1.286
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.690	2.640
High resolution limit [Å]	2.540	2.550
Rmerge	0.123	0.467
Number of reflections	9100	876
<I/σ(I)>	42.5	10.6
Completeness [%]	99.9	99.8
Redundancy	11.6	11.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1M MES pH 6.0, 2.5M MgSO4, 8mM Tris-(2-carboxyethyl)phosphine (TECP)