6CWF

Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAcOMe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002+
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-06-02
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	72.000, 72.000, 125.567
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.250
R-factor	0.2143
Rwork	0.212
R-free	0.25350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cwc
RMSD bond length	0.016
RMSD bond angle	1.678
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]	40.000	40.000	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.047	0.032	0.653
Rmeas	0.050	0.034	0.691
Rpim	0.016	0.012	0.222
Total number of observations	173393
Number of reflections	18478
<I/σ(I)>	14.5
Completeness [%]	100.0	99.9	100
Redundancy	9.4	8.7	9.5
CC(1/2)		0.999	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	289	50 mM calcium chloride dihydrate, 0.1 M Bis-Tris, pH 6.5, 30% v/v PEG550 MME