5NC9

Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with (2S)-2,6-diamino-N-hydroxyhexanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	49.767, 117.835, 99.059
Unit cell angles	90.00, 102.38, 90.00

Refinement procedure

Resolution	48.610 - 2.440
R-factor	0.2226
Rwork	0.220
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.610	2.530
High resolution limit [Å]	2.440	2.440
Number of reflections	41046	3720
<I/σ(I)>	8.2
Completeness [%]	98.8	89.8
Redundancy	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	289	100 mM Na citrate, 10% ethanol, 30% PEG 4000