6CWN

Crystal structure of SpaA-SLH/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]	100
Detector technology	CCD
Collection date	2016-03-31
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	93.383, 36.254, 56.896
Unit cell angles	90.00, 103.74, 90.00

Refinement procedure

Resolution	50.000 - 1.530
R-factor	0.1146
Rwork	0.113
R-free	0.15130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.048
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]	50.000	50.000	1.560
High resolution limit [Å]	1.530	4.150	1.530
Rmerge	0.044	0.036	0.155
Rmeas	0.049	0.040	0.184
Rpim	0.021	0.017	0.097
Total number of observations	119834
Number of reflections	27852
<I/σ(I)>	23.5
Completeness [%]	98.6	96.5	84.8
Redundancy	4.3	5.3	3.4
CC(1/2)		0.998	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M potassium thiocyanate, pH 6.8, 30% PEG2000 MME