5Z9M

Bacterial GyrB ATPase domain in complex with a chemical fragment

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	2017-03-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	97.380, 101.790, 104.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.040 - 2.740
R-factor	0.20048
Rwork	0.200
R-free	0.21697
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4duh
RMSD bond length	0.008
RMSD bond angle	1.226
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.040	2.880
High resolution limit [Å]	2.740	2.740
Rmerge	0.071	0.399
Number of reflections	27942	3447
<I/σ(I)>	17.4	4.5
Completeness [%]	93.1	95.1
Redundancy	5.5	5.6

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).