7JXF

E. coli TSase complex with a bi-substrate reaction intermediate diastereomer analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	173
Detector technology	PIXEL
Collection date	2017-12-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.116
Spacegroup name	P 63
Unit cell lengths	125.442, 125.442, 67.049
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	108.640 - 1.500
R-factor	0.1518
Rwork	0.151
R-free	0.17480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nnr
RMSD bond length	0.009
RMSD bond angle	1.261
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	108.640	108.640	1.540
High resolution limit [Å]	1.500	6.720	1.500
Rmerge	0.050	0.023	2.152
Rmeas	0.052	0.024	2.429
Number of reflections	88818	1132	3853
<I/σ(I)>	26.24	95.13	0.5
Completeness [%]	92.7	99.9	54.7
Redundancy	15.738	17.674	4.468
CC(1/2)	1.000	0.999	0.196

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	295	8mg/ml protein, 3.3 mM inhibitor, 5mM DTT against 1.35 M NaCitrate, 0.1 M Hepes, pH7.1