5O6Y

Crystal structure of the Bc1960 peptidoglycan N-acetylglucosamine deacetylase in complex with 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	80
Detector technology	PIXEL
Collection date	2014-07-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.999995
Spacegroup name	P 41 21 2
Unit cell lengths	93.042, 93.042, 243.868
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.521 - 2.498
R-factor	0.1988
Rwork	0.196
R-free	0.25420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l1g
RMSD bond length	0.002
RMSD bond angle	0.524
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.770	48.770	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.555	0.100	1.364
Rmeas	0.581	0.106	1.440
Rpim	0.169	0.034	0.451
Number of reflections	38009
<I/σ(I)>	13.8
Completeness [%]	99.4	99.4	95.3
Redundancy	11.4	9.7	9.7
CC(1/2)	0.971	0.965	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG 4000 16-20%, ammonium sulfate 0.2M, sodium acetate buffer 0.1 M