7SV4

Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAc-(1->4)-beta-D-GlcNAc-(1->3)-4,6-Pyr-beta-D-ManNAcOMe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-15
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	34.694, 67.302, 72.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.880 - 2.060
R-factor	0.2066
Rwork	0.205
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cwm
RMSD bond length	0.003
RMSD bond angle	1.230
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	2.130
High resolution limit [Å]	2.060	4.420	2.060
Rmerge	0.143	0.102	0.591
Rmeas	0.150	0.107	0.669
Rpim	0.043	0.029	0.295
Total number of observations	113668
Number of reflections	11130	1234	995
<I/σ(I)>	13.5
Completeness [%]	98.4	100	90.1
Redundancy	10.2	12.9	3.3
CC(1/2)		0.995	0.137

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291.15	0.2 M Magnesium Chloride, 0.1 M Bis-Tris pH 5.5, 25% PEG 3350