7SV5

Crystal structure of SpaA-SLH/G109A in complex with 4,6-Pyr-beta-D-ManNAc-(1->4)-beta-D-GlcNAcOMe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-01
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	111.847, 45.320, 87.490
Unit cell angles	90.00, 129.47, 90.00

Refinement procedure

Resolution	19.860 - 1.720
R-factor	0.1786
Rwork	0.178
R-free	0.19530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cwn
RMSD bond length	0.003
RMSD bond angle	1.207
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.780
High resolution limit [Å]	1.720	3.700	1.720
Rmerge	0.071	0.037	0.539
Rmeas	0.077	0.040	0.622
Rpim	0.029	0.015	0.301
Total number of observations	217438
Number of reflections	32683	3724	2970
<I/σ(I)>	12.4
Completeness [%]	90.3	99.9	82.6
Redundancy	6.7	7	3.6
CC(1/2)		0.998	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	0.1 M HEPES pH 7.5, 25% (w/v) PEG 1000