7B7E

Room temperature X-ray structure of perdeuterated PLL lectin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	293
Detector technology	CCD
Collection date	2018-10-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.980
Spacegroup name	I 2 2 2
Unit cell lengths	72.630, 89.280, 159.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.910 - 1.600
R-factor	0.1506
Rwork	0.150
R-free	0.17020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c9o
RMSD bond length	0.005
RMSD bond angle	0.832
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.000	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.040	1.100
Number of reflections	68418	5004
<I/σ(I)>	25.3
Completeness [%]	99.9
Redundancy	5.6
CC(1/2)	1.000	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 sodium acetate, pD 4.2, 6% (w/v) PEG 4000 dissolved in D2O