6YUO

Capsule O-acetyltransferase of Neisseria meningitidis serogroup A in complex with caged Gadolinium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.71177
Spacegroup name	P 41 21 2
Unit cell lengths	132.930, 132.930, 69.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.870 - 2.200
R-factor	0.1843
Rwork	0.182
R-free	0.21870
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.606
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CRANK2
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	3.760	2.280
High resolution limit [Å]	2.200	3.290	2.200
Rmerge	0.086	0.074	0.952
Rmeas	0.087	0.076	0.972
Rpim	0.017	0.015	0.189
Number of reflections	28553	2838	2799
<I/σ(I)>	26.5	45.4	3.9
Completeness [%]	89.3	88.3	89.6
Redundancy	24.5	23.8	25.5
CC(1/2)	0.999	0.999	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	Native wild type CsaC crystallized in sitting drop setups at concentrations of 18 mg/ml. Fine screens around initial screening conditions resulted in many isomorphous crystals. Mother liquor contained 50 mM HEPES pH 7.0, 100 mM HEPES pH 7.6, 100 mM NaCl, 5 mM MgCl2, 1 mM EDTA, and 31-42% PEG200.