5T5O

LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH TN-PEPTIDE

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
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

Crystal Properties
Matthews coefficient	Solvent content
2.85	56.88

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 65.081	α = 90
b = 187.29	β = 90
c = 258.387	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RAYONIX MX300-HS		2015-10-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.0000	APS	22-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.75	50	98.4	0.113	0.124	0.05	5.5	5.7		85387

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.75	2.8	88.8		0.864	0.814		5.2

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		THROUGHOUT	2.75	49.384	67604	3493	79.7	0.2028	0.2014	0.2296	RANDOM	58.07

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
1.83			2.13		-3.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.245
r_dihedral_angle_3_deg	14.723
r_dihedral_angle_4_deg	8.408
r_dihedral_angle_1_deg	7.763
r_angle_refined_deg	1.854
r_angle_other_deg	1.239
r_mcangle_it	0.479
r_mcbond_it	0.264
r_mcbond_other	0.264
r_chiral_restr	0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.245
r_dihedral_angle_3_deg	14.723
r_dihedral_angle_4_deg	8.408
r_dihedral_angle_1_deg	7.763
r_angle_refined_deg	1.854
r_angle_other_deg	1.239
r_mcangle_it	0.479
r_mcbond_it	0.264
r_mcbond_other	0.264
r_chiral_restr	0.1
r_bond_refined_d	0.019
r_gen_planes_refined	0.009
r_gen_planes_other	0.005
r_bond_other_d	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	18430
Nucleic Acid Atoms
Solvent Atoms	213
Heterogen Atoms	160

Software

Software
Software Name	Purpose
HKL-3000	data collection
HKL-3000	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-3000	data reduction
PHASER	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.