4ABZ

TetR(D) in Complex with Tigecycline and Magnesium, co-crystallized

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.950000
Spacegroup name	I 41 2 2
Unit cell lengths	68.490, 68.490, 179.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.477 - 1.886
Rwork	0.213
R-free	0.25830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xpv
RMSD bond length	0.014
RMSD bond angle	1.982
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	0.050
Rmeas	0.050	1.900
Number of reflections	18428	1323
<I/σ(I)>	33.95	2.04
Completeness [%]	98.2	97.2
Redundancy	14.15	14.19

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	Protein: 10.0 mg/mL TetR(D), 0.2M NaCl, 50 mM Tris/HCl, pH 8.0, 2mM [TigeTC], 2mM MgCl2. Precipitant: 1M (NH4)2SO4, 0.2M NaCl, 0.05M Tris/HCl, pH 8.0, 10mM MgCl2. Protein/precipitant 2+2 microL, against 0.5mL Precipitant.