9MTO

Crystal structure of acetyltransferase CBU0801 from Coxiella burnetii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97940
Spacegroup name	P 32 2 1
Unit cell lengths	41.460, 41.460, 325.720
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.190 - 1.690
R-factor	0.2327
Rwork	0.231
R-free	0.26590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.833
Data reduction software	xia2
Data scaling software	xia2
Phasing software	BALBES
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.530	1.730
High resolution limit [Å]	1.690	1.690
Rmerge	0.107	1.002
Rpim	0.039	0.482
Number of reflections	38359	2775
<I/σ(I)>	13.4	2.3
Completeness [%]	100.0	100
Redundancy	11.9	9.9
CC(1/2)	0.998	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.10% w/v n-Octyl-beta-D-glucoside, 0.1 M Sodium citrate tribasic dihydrate pH 5.5, 22% w/v Polyethylene glycol 3350