6YUQ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 41 21 2
Unit cell lengths	137.483, 137.483, 70.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.270 - 1.950
R-factor	0.21
Rwork	0.209
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yuo
RMSD bond length	0.006
RMSD bond angle	0.754
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.620	48.620	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.059	0.040	2.818
Rmeas	0.060	0.041	2.874
Rpim	0.012	0.008	0.565
Number of reflections	49502	5245	4847
<I/σ(I)>	25.1	80.5	1.2
Completeness [%]	99.9	99.9	99.9
Redundancy	26.2	23.7	25.6
CC(1/2)	0.999	0.998	0.774

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 approx. 18mg/ml. Fine screens around initial screening conditions resulted in many isomorphous crystals. Mother liquor contained 50mM HEPES pH 7.0, 100 mM HEPES pH 7.6, 100mM NaCl, 5mM MgCl2, 1mM EDTA, and 31-42% PEG200. Good quality crystals grew at 4, 12, and 18C.