7TRR

Structure of Neisseria gonorrhoeae peptidoglycan O-acetyltransferase B (PatB) with methylsulfonyl adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97828
Spacegroup name	H 3 2
Unit cell lengths	145.680, 145.680, 78.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.150 - 1.800
R-factor	0.197007674053
Rwork	0.196
R-free	0.22927
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7tlv
RMSD bond length	0.006
RMSD bond angle	0.711
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.850	1.470
High resolution limit [Å]	1.420	1.430
Number of reflections	58729	4786
<I/σ(I)>	2.8
Completeness [%]	100.0
Redundancy	32
CC(1/2)	0.996	0.440

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.08 M ammonium sulfate in 0.1 M phosphate-citrate buffer