6VBJ

CRYSTAL STRUCTURE OF THE HYBRID C-TERMINAL DOMAIN OF ENZYME I OF THE BACTERIAL PHOSPHOTRANSFERASE SYSTEM FORMED BY HYBRIDIZING THE SCAFFOLD OF THE THERMOANAEROBACTER TENGCONGENSIS ENZYME WITH THE ACTIVE SITE LOOPS FROM THE ESCHERICHIA COLI ENZYME

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2018-09-20
Detector	RDI CMOS_8M
Wavelength(s)	1.00003
Spacegroup name	P 21 21 21
Unit cell lengths	74.430, 85.420, 95.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.710 - 2.000
R-factor	0.193
Rwork	0.191
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xz7
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.370	48.370	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.103	0.048	2.320
Rmeas	0.108	0.051	2.742
Rpim	0.031	0.014	1.424
Total number of observations	513772	7004	3665
Number of reflections	48831	547	1035
<I/σ(I)>	14.4	40.7	0.3
Completeness [%]	85.6	99.4	31.7
Redundancy	10.5	12.8	3.5
CC(1/2)	0.999	0.999	0.426

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.03 M Sodium nitrate, 0.03 M Sodium phosphate dibasic, 0.03 M Ammonium sulfate, 0.1 M Tris-Bicine pH 8.5 and 12.5% MPD, 12.5%PEG 1000, 12.5% PEG 3350