4XQA

CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0462

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	68.230, 75.620, 131.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.272 - 1.407
R-factor	0.1449
Rwork	0.143
R-free	0.17230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uxe
RMSD bond length	0.013
RMSD bond angle	1.494
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.8.1069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.490
High resolution limit [Å]	1.407	1.407
Rmerge	0.086	1.545
Number of reflections	131319
<I/σ(I)>	16.5	1.7
Completeness [%]	99.6	98.2
Redundancy	12.75	12.63
CC(1/2)	0.998	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	26% PEG 8000, 0.1M HEPES, 0.05M zinc acetate