5T5J

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	2016-03-10
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	54.378, 46.159, 92.107
Unit cell angles	90.00, 92.56, 90.00

Refinement procedure

Resolution	32.586 - 1.350
R-factor	0.1064
Rwork	0.105
R-free	0.14070
RMSD bond length	0.021
RMSD bond angle	2.062
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.370
High resolution limit [Å]	1.350	3.660	1.350
Rmerge	0.074	0.048	0.723
Rmeas	0.079	0.052	0.794
Rpim	0.027	0.018	0.322
Total number of observations	793282
Number of reflections	100009
<I/σ(I)>	9
Completeness [%]	99.9	99.1	99.6
Redundancy	7.9	7.9	5.7
CC(1/2)		0.996	0.761

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: 12% (W/W) PEG8000, 8% (W/V) ETHYLENE GLYCOL, 0.1 M HEPES (pH 7.5).PROTEIN CONCENTRATION 5-8 MG/ML IN 0.05 M HEPES BUFFER (pH 7.5) AND 0.15 M NACL. PRECIPITANT: 12% (W/W) PEG8000, 8% (W/V) ETHYLENE GLYCOL, 0.1 M HEPES (pH 7.5). DROPLETS RATIO: 1:1 DROPLETS RATIO: 1:1