6CWI

Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAcOMe (C2)

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	C 1 2 1
Unit cell lengths	138.568, 45.939, 94.921
Unit cell angles	90.00, 131.56, 90.00

Refinement procedure

Resolution	40.000 - 2.160
R-factor	0.1992
Rwork	0.197
R-free	0.23660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cwc
RMSD bond length	0.015
RMSD bond angle	1.604
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	0.046	0.026	0.446
Rmeas	0.053	0.030	0.521
Rpim	0.025	0.014	0.265
Total number of observations	102613
Number of reflections	23687
<I/σ(I)>	10.7
Completeness [%]	97.1	95	96
Redundancy	4.3	4.4	3.4
CC(1/2)		0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289	0.2 M ammonium sulfate, 0.1 M Bis-Tris, pH 5.5, 25% w/v PEG3350