6CWR

Crystal structure of SpaA-SLH/G46A/G109A in complex with 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]	289
Detector technology	CCD
Collection date	2016-06-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	32.543, 65.834, 71.919
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.240
R-factor	0.1483
Rwork	0.147
R-free	0.17890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cwc
RMSD bond length	0.012
RMSD bond angle	1.481
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.280
High resolution limit [Å]	1.240	2.840	1.240
Rmerge	0.040	0.030	0.693
Rmeas	0.045	0.033	0.844
Rpim	0.020	0.013	0.473
Total number of observations	181698
Number of reflections	44339
<I/σ(I)>	16.1
Completeness [%]	99.2	99.8	97.3
Redundancy	4.1	5.8	2.8
CC(1/2)		0.999	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M Bis-Tris, pH 6.5, 28% PEG2000 MME