6TNM

E. coli aerobic trifunctional enzyme subunit-alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	130.384, 214.113, 76.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.530 - 2.950
R-factor	0.2318
Rwork	0.230
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wdk-chainA
RMSD bond length	0.002
RMSD bond angle	0.599
Data reduction software	xia2 (2)
Data scaling software	DIALS (1.14)
Phasing software	MoRDa
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.190	3.130
High resolution limit [Å]	2.949	2.949
Rpim	0.108	0.415
Number of reflections	23039	3661
<I/σ(I)>	5.9	1.7
Completeness [%]	100.0	99.9
Redundancy	6.5	6.7
CC(1/2)	0.987	0.439

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277.15	100 mM Bis-Tris propane, pH 7.5, 25% w/v PEG 3550, 367 mM KNO3 and 25 mM ATP