7BBI

Joint X-ray/neutron room temperature structure of H/D-exchanged 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	72.680, 89.340, 159.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.970 - 2.200
R-factor	0.2162
Rwork	0.215
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c9o
RMSD bond length	0.010
RMSD bond angle	1.312
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.000	2.320	2.020
High resolution limit [Å]	1.700	2.200	1.700
Rmerge	0.064	0.460	0.780
Number of reflections	56577	2797	4157
<I/σ(I)>	12.4
Completeness [%]	98.6
Redundancy	3.5
CC(1/2)	1.000		0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M sodium acetate, pD 4.2, 8 % (w/v) PEG 4000 dissolved in D2O
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M sodium acetate, pD 4.2, 8 % (w/v) PEG 4000 dissolved in D2O