7JX1

E. coli TSase complex with a bi-substrate reaction intermediate 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	2019-03-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.116
Spacegroup name	P 63
Unit cell lengths	125.980, 125.980, 67.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	109.100 - 1.820
R-factor	0.1522
Rwork	0.151
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nnr
RMSD bond length	0.012
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	109.100	109.100	1.870
High resolution limit [Å]	1.820	8.140	1.820
Rmerge	0.103	0.030	3.469
Rmeas	0.106	0.031	3.727
Number of reflections	53762	663	3085
<I/σ(I)>	17.34	69.6	0.54
Completeness [%]	98.1	100	76.8
Redundancy	17.738	18.739	7.335
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	5.5 mg/ml protein, 3.3 mM inhibitor and 5 mM DTT against 1.3M NaCitrate, 0.1M Hepes pH7.5