Experiment: 1WBL

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		ERYTHRINA CORALLODENDRON LECTIN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7		CRYSTALS WERE GROWN BY SITTING DROP METHOD IN WHICH 25 MICROLITERS OF AN 80 MG/ML PROTEIN SOLUTION IN 0.02M PHOSPHATE BUFFER AT PH 7.0, CONTAINING 0.15M SODIUM CHLORIDE, 0.025 (W/V) SODIUM NITRITE, 20 TIMES MOLAR EXCESS OF METHYL-ALPHA-D-GALACTOSE AND 6 TO 7.5% (W/V) PEG8000 WAS EQUILIBRATED AT 20 DEGREE CENTIGRADE WITH A RESERVOIR SOLUTION OF 40% PEG8000 IN THE SAME BUFFER., vapor diffusion - sitting drop

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.3

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	AREA DETECTOR	SIEMENS		1992-10-06

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	2.43	12.63	77.3	0.064		2.24		29837			26.01

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.49	2.65	40		0.215		1.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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		FREE R	ERYTHRINA CORALLODENDRON LECTIN (FOR MOLECULAR REPLACEMENT)	2.5	100	29837	1373	77.3	0.187	0.187	0.259	RANDOM	21.7

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]

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	27.3
x_angle_deg	1.8
x_improper_angle_d	1.5
x_bond_d	0.01
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	27.3
x_angle_deg	1.8
x_improper_angle_d	1.5
x_bond_d	0.01
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot
x_mcbond_it
x_mcangle_it
x_scbond_it
x_scangle_it