4NOT

Crystal structure of Dioclea sclerocarpa lectin 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	CCD
Collection date	2013-10-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.459
Spacegroup name	I 2 2 2
Unit cell lengths	64.940, 66.610, 108.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.410 - 2.350
R-factor	0.2115
Rwork	0.209
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.927
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.788	28.394	2.480
High resolution limit [Å]	2.350	7.430	2.350
Rmerge	0.085	0.052	0.205
Total number of observations		1406	6800
Number of reflections	10134
<I/σ(I)>	10.3	11.9	3.4
Completeness [%]	99.8	94	100
Redundancy	4.4	4.1	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.5 M Ammonium sulfate; 0.1 M Sodium citrate tribasic dihydrate; 1.3 M Lithium sulfate monohydrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K