6CWL

Crystal structure of SpaA-SLH in complex with beta-D-GlcNAc-(1->3)-4,6-Pyr-beta-D-ManNAcOMe

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	CCD
Collection date	2014-10-08
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	P 32 2 1
Unit cell lengths	72.256, 72.256, 126.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.150
R-factor	0.2175
Rwork	0.215
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cwc
RMSD bond length	0.015
RMSD bond angle	1.581
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.073	0.049	0.545
Rmeas	0.076	0.051	0.566
Rpim	0.021	0.015	0.152
Total number of observations	282615
Number of reflections	21339
<I/σ(I)>	11
Completeness [%]	99.9	97.6	100
Redundancy	13.2	11.7	13.6
CC(1/2)		0.998	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	289	50 mM ammonium sulfate, 50 mM Bis-Tris, pH 6.5, 30% v/v pentaerythritolethoxylate [15/4 EO/OH]