6UT3

X-ray structure of Thermococcus gammatolerans McrB AAA+ domain hexamer in P21 symmetry

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	102.474, 109.619, 120.782
Unit cell angles	90.00, 108.33, 90.00

Refinement procedure

Resolution	114.650 - 2.950
R-factor	0.3458
Rwork	0.345
R-free	0.36290
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.302
Data reduction software	XDS (BUILT=20180307)
Data scaling software	XDS (BUILT=20180307)
Phasing software	CRANK2
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	114.650	3.040
High resolution limit [Å]	2.950	2.950
Rmerge	0.073	1.415
Rmeas	0.079	1.674
Number of reflections	57659	4037
<I/σ(I)>	14.2	1
Completeness [%]	99.6	99.8
Redundancy	6.8	6.9
CC(1/2)	0.999	0.556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1M sodium acetate, pH 6.5, 17.5 % MPD with a drop size of 2 micro-liters and reservoir volume of 650 micro-liters.