7SV6

Crystal structure of SpaA-SLH/G46A/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	2019-01-25
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	33.303, 65.611, 72.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.630 - 1.850
R-factor	0.1877
Rwork	0.186
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cwm
RMSD bond length	0.004
RMSD bond angle	1.228
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	1.920
High resolution limit [Å]	1.850	3.980	1.850
Rmerge	0.099	0.051	0.540
Rmeas	0.113	0.058	0.646
Rpim	0.053	0.028	0.345
Total number of observations	59023
Number of reflections	13823	1474	1334
<I/σ(I)>	8.1
Completeness [%]	98.2	96.2	99.3
Redundancy	4.3	4	3.2
CC(1/2)		0.997	0.795

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1 M sodium acetate, 25% (w/v) PEG 4000, 8% (w/v) isopropanol