5T7P

Crystal structure of Pisum arvense lectin (PAL) complexed with X-Man

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-25
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.46
Spacegroup name	P 1 21 1
Unit cell lengths	56.770, 62.970, 66.740
Unit cell angles	90.00, 94.27, 90.00

Refinement procedure

Resolution	33.277 - 2.160
R-factor	0.1729
Rwork	0.170
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hkd
RMSD bond length	0.013
RMSD bond angle	1.456
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.277	44.790	2.250
High resolution limit [Å]	2.140	6.760	2.140
Rmerge	0.080	0.030	0.438
Number of reflections	25363
<I/σ(I)>	12.5
Completeness [%]	97.2	98.7	94.8
Redundancy	3.6	3.5	3.4
CC(1/2)	0.997	0.999	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	100 mM HEPES pH 6.8, 20% PEG 8000, 200 mM Magnesium acetate tetrahydrate