7EPW

Crystal structure of monooxygenase Tet(X4) with tigecycline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979183
Spacegroup name	P 65 2 2
Unit cell lengths	97.400, 97.400, 168.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.700 - 2.230
R-factor	0.1858
Rwork	0.181
R-free	0.23890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7epv
RMSD bond length	0.009
RMSD bond angle	1.580
Data reduction software	XDS (20200131)
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.350	2.290
High resolution limit [Å]	2.230	2.230
Rmerge	0.168	1.917
Number of reflections	23785	1715
<I/σ(I)>	22.5	2.3
Completeness [%]	99.6
Redundancy	36.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291	30% PEG4000, 0.2 M Ammonium acetate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6