6DFE

The structure of a ternary complex of E. coli WaaC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-09-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00001
Spacegroup name	P 21 21 21
Unit cell lengths	80.820, 92.330, 94.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.090 - 2.310
R-factor	0.2082
Rwork	0.206
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h1h
RMSD bond length	0.014
RMSD bond angle	1.736
Data reduction software	xia2
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.090	40.090	2.390
High resolution limit [Å]	2.310	8.950	2.310
Rmerge	0.073	0.021	0.907
Rmeas	0.079	0.023	0.999
Rpim	0.029	0.009	0.413
Total number of observations	223845
Number of reflections	31688	625	2999
<I/σ(I)>	17.8
Completeness [%]	99.5	98.9	97.9
Redundancy	7.1	6.3	5.8
CC(1/2)	0.999	0.999	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM Hepes (pH 7.0), 15% (w/v) PEG 1500, 100 mM NaCl