5MXG

Photorhabdus asymbiotica lectin (PHL) in complex with blood group H trisaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-21
Detector	RAYONIX MX-225
Wavelength(s)	0.895
Spacegroup name	P 31 2 1
Unit cell lengths	80.309, 80.309, 112.973
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.850 - 2.200
R-factor	0.18732
Rwork	0.185
R-free	0.22842
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mxe
RMSD bond length	0.012
RMSD bond angle	1.511
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.850	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.085	0.742
Number of reflections	21984	3157
<I/σ(I)>	23.8	3.8
Completeness [%]	100.0	98
Redundancy	12.4	12.5
CC(1/2)	0.999	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	3.7-4.3 M NaCl, 100 mM Hepes pH 7.5