6YUS

Capsule O-acetyltransferase of Neisseria meningitidis serogroup A H228A mutant in complex with CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976247
Spacegroup name	P 41 21 2
Unit cell lengths	136.740, 136.740, 70.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.160 - 2.000
R-factor	0.1992
Rwork	0.198
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yuq
RMSD bond length	0.010
RMSD bond angle	1.140
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]	49.190	49.190	2.130
High resolution limit [Å]	2.000	3.630	2.000
Rmerge	0.080	0.044	4.501
Rmeas	0.082	0.107	4.662
Rpim	0.017	0.009	1.200
Number of reflections	45806	7976	7491
<I/σ(I)>	20.8	73.4	0.5
Completeness [%]	100.0	100	99.9
Redundancy	23.5	22.8	14.8
CC(1/2)	1.000	1.000	0.199

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	Native H228A mutant 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.