7SV3

Crystal structure of SpaA-SLH 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	2018-07-18
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	34.652, 67.916, 72.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.900 - 1.700
R-factor	0.1856
Rwork	0.184
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cwm
RMSD bond length	0.004
RMSD bond angle	1.246
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	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.145	0.097	0.773
Rmeas	0.154	0.101	0.859
Rpim	0.048	0.025	0.369
Total number of observations	155592
Number of reflections	19791	2136	1933
<I/σ(I)>	11.8
Completeness [%]	100.0	100	99.9
Redundancy	7.9	14.9	5.2
CC(1/2)		0.997	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291.15	0.1 M sodium acetate trihydrate pH 4.5, 2.0 M ammonium sulphate