6YUV

Capsule O-acetyltransferase of Neisseria meningitidis serogroup A

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)	0.999996
Spacegroup name	P 41 21 2
Unit cell lengths	138.320, 138.320, 70.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.400 - 2.000
R-factor	0.1806
Rwork	0.179
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yuo
RMSD bond length	0.008
RMSD bond angle	0.805
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	57.250	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.048	0.032	0.694
Rmeas	0.049	0.033	0.710
Rpim	0.010	0.007	0.148
Number of reflections	46740	4958	4601
<I/σ(I)>	36.2	80.5	5
Completeness [%]	100.0	100	99.9
Redundancy	22.8	20.5	22.9
CC(1/2)	1.000	1.000	0.977

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.