5T5O

LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH TN-PEPTIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-12
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	65.081, 187.290, 258.387
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.384 - 2.750
R-factor	0.2028
Rwork	0.201
R-free	0.22960
RMSD bond length	0.019
RMSD bond angle	1.854
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.750	7.460	2.750
Rmerge	0.113	0.040	0.864
Rmeas	0.124
Rpim	0.050
Total number of observations	489032
Number of reflections	85387
<I/σ(I)>	5.5
Completeness [%]	98.4	99	88.8
Redundancy	5.7	5.4	5.2
CC(1/2)		0.996	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	PROTEIN CONCENTRATION 5-8 MG/ML IN 0.05 M HEPES BUFFER (pH 7.5) AND 0.15 M NACL, PRECIPITANT: 24% (W/W) PEG1500, 0.2 M L-PROLINE, 0.1 M HEPES (pH 7.5), DROPLETS RATIO: 1:1