6CWH

Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAcOMe (P1)

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	2014-10-09
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	46.215, 72.239, 72.305
Unit cell angles	86.73, 71.29, 71.40

Refinement procedure

Resolution	40.000 - 2.000
R-factor	0.1881
Rwork	0.185
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cwc
RMSD bond length	0.016
RMSD bond angle	1.605
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	2.030
High resolution limit [Å]	2.000	5.420	2.000
Rmerge	0.044	0.033	0.350
Rmeas	0.056	0.044	0.446
Rpim	0.035	0.028	0.273
Number of reflections	53737
<I/σ(I)>	13.8
Completeness [%]	95.0	94	79.8
Redundancy	2.4	2.4	2.2
CC(1/2)		0.996	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289	0.2 M sodium malonate, pH 7.0, 20% w/v PEG3350